1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one

C61H54O21 — CID 158971393

IUPAC1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
SMILESC[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)c2c1.C[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3C)c2c1
InChIInChI=1S/C31H28O10.C30H26O11/c1-12-3-19-21(34)7-15(32)9-25(19)40-30(12)14-5-17-18(11-24(37)29(39)27(17)28(38)23(36)6-14)31-13(2)4-20-22(35)8-16(33)10-26(20)41-31;1-11-2-17-19(33)5-13(31)7-24(17)40-29(11)12-3-15-16(9-22(36)28(39)26(15)27(38)21(35)4-12)30-23(37)10-18-20(34)6-14(32)8-25(18)41-30/h5-13,30-35,37,39H,3-4H2,1-2H3,(H,36,38);3-9,11,23,29-34,36-37,39H,2,10H2,1H3,(H,35,38)/t12-,13-,30+,31+;11-,23+,29+,30-/m11/s1
InChIKeyJNWCUOOKEFKYEA-DUVMXUFPSA-N
MW1123.08 g/mol
LogP8.25
Rot. Bonds4

About 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one

1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one (PubChem CID 158971393) has the molecular formula C61H54O21 and a molecular weight of 1123.08 g/mol. Its IUPAC name is 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one.

Molecular Properties

Compound Name1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
PubChem CID158971393
Molecular FormulaC61H54O21
Molecular Weight1123.08 g/mol
Exact Mass1122.32
IUPAC Name1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
SMILESC[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)c2c1.C[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3C)c2c1
InChIInChI=1S/C31H28O10.C30H26O11/c1-12-3-19-21(34)7-15(32)9-25(19)40-30(12)14-5-17-18(11-24(37)29(39)27(17)28(38)23(36)6-14)31-13(2)4-20-22(35)8-16(33)10-26(20)41-31;1-11-2-17-19(33)5-13(31)7-24(17)40-29(11)12-3-15-16(9-22(36)28(39)26(15)27(38)21(35)4-12)30-23(37)10-18-20(34)6-14(32)8-25(18)41-30/h5-13,30-35,37,39H,3-4H2,1-2H3,(H,36,38);3-9,11,23,29-34,36-37,39H,2,10H2,1H3,(H,35,38)/t12-,13-,30+,31+;11-,23+,29+,30-/m11/s1
InChIKeyJNWCUOOKEFKYEA-DUVMXUFPSA-N
XLogP8.25
TPSA374.51 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.08
LogP ≤ 58.25
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one with MolForge

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Related Compounds

1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
CID 58680559
1-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-8-[(2S,3R)-5,7-dihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one
CID 59800836
[(3S)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 163714763
3,4,6-trihydroxy-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-[(2R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 137060375
[(2S,3S)-2-[8-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxidanium
CID 163714762
3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
CID 101409819
[(2S,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 118410317
[3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
CID 18974656
3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
CID 135463899
3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 58177506
1-[(2R,3R)-5,7-dihydroxy-3-methoxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
CID 89327011
[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 135850228

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one?
The IUPAC name of 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one (CID 158971393) is 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one.
What is the SMILES notation for 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one?
The canonical SMILES for 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one is C[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)c2c1.C[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3C)c2c1.
What is the InChIKey of 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one?
The InChIKey is JNWCUOOKEFKYEA-DUVMXUFPSA-N. The full InChI is InChI=1S/C31H28O10.C30H26O11/c1-12-3-19-21(34)7-15(32)9-25(19)40-30(12)14-5-17-18(11-24(37)29(39)27(17)28(38)23(36)6-14)31-13(2)4-20-22(35)8-16(33)10-26(20)41-31;1-11-2-17-19(33)5-13(31)7-24(17)40-29(11)12-3-15-16(9-22(36)28(39)26(15)27(38)21(35)4-12)30-23(37)10-18-20(34)6-14(32)8-25(18)41-30/h5-13,30-35,37,39H,3-4H2,1-2H3,(H,36,38);3-9,11,23,29-34,36-37,39H,2,10H2,1H3,(H,35,38)/t12-,13-,30+,31+;11-,23+,29+,30-/m11/s1.
What are the key properties of 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one?
1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one has a molecular weight of 1123.08 g/mol, XLogP of 8.25, 4 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one is sourced from PubChem (CID 158971393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).