methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

C32H28O14 — CID 156581604

IUPACmethyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2cc(O)c3c(c2)O[C@]2(C(=O)OC)C(=C3O)C(=O)C[C@H](C)[C@H]2O)c1O
InChIInChI=1S/C32H28O14/c1-11-7-16(34)21(23(25(11)37)30(42)44-3)27(39)22-15(33)6-5-14(26(22)38)13-9-17(35)20-19(10-13)46-32(31(43)45-4)24(28(20)40)18(36)8-12(2)29(32)41/h5-7,9-10,12,29,33-35,37-38,40-41H,8H2,1-4H3/t12-,29+,32+/m0/s1
InChIKeyKCGPZWUHZDROQN-NRRMYFFQSA-N
MW636.56 g/mol
LogP2.75
Rot. Bonds5

About methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate (PubChem CID 156581604) has the molecular formula C32H28O14 and a molecular weight of 636.56 g/mol. Its IUPAC name is methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
PubChem CID156581604
Molecular FormulaC32H28O14
Molecular Weight636.56 g/mol
Exact Mass636.15
IUPAC Namemethyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILESCOC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2cc(O)c3c(c2)O[C@]2(C(=O)OC)C(=C3O)C(=O)C[C@H](C)[C@H]2O)c1O
InChIInChI=1S/C32H28O14/c1-11-7-16(34)21(23(25(11)37)30(42)44-3)27(39)22-15(33)6-5-14(26(22)38)13-9-17(35)20-19(10-13)46-32(31(43)45-4)24(28(20)40)18(36)8-12(2)29(32)41/h5-7,9-10,12,29,33-35,37-38,40-41H,8H2,1-4H3/t12-,29+,32+/m0/s1
InChIKeyKCGPZWUHZDROQN-NRRMYFFQSA-N
XLogP2.75
TPSA237.58 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 52.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The IUPAC name of methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate (CID 156581604) is methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate.
What is the SMILES notation for methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The canonical SMILES for methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate is COC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2cc(O)c3c(c2)O[C@]2(C(=O)OC)C(=C3O)C(=O)C[C@H](C)[C@H]2O)c1O.
What is the InChIKey of methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
The InChIKey is KCGPZWUHZDROQN-NRRMYFFQSA-N. The full InChI is InChI=1S/C32H28O14/c1-11-7-16(34)21(23(25(11)37)30(42)44-3)27(39)22-15(33)6-5-14(26(22)38)13-9-17(35)20-19(10-13)46-32(31(43)45-4)24(28(20)40)18(36)8-12(2)29(32)41/h5-7,9-10,12,29,33-35,37-38,40-41H,8H2,1-4H3/t12-,29+,32+/m0/s1.
What are the key properties of methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate?
methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate has a molecular weight of 636.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate is sourced from PubChem (CID 156581604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).