(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

C25H26O7 — CID 162860801

IUPAC(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)c(O)c4[C@H]1[C@H]23
InChIInChI=1S/C25H26O7/c1-24(2)11-4-5-25(3)21(11)22(24)20-17(32-25)9-14(29)19(23(20)30)16-8-13(28)18-12(27)6-10(26)7-15(18)31-16/h6-7,9,11,16,21-22,26-27,29-30H,4-5,8H2,1-3H3/t11-,16-,21+,22+,25+/m1/s1
InChIKeyYBZOKCWYLDZVIE-VCEQRADHSA-N
MW438.48 g/mol
LogP4.52
Rot. Bonds1

About (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 162860801) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID162860801
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)c(O)c4[C@H]1[C@H]23
InChIInChI=1S/C25H26O7/c1-24(2)11-4-5-25(3)21(11)22(24)20-17(32-25)9-14(29)19(23(20)30)16-8-13(28)18-12(27)6-10(26)7-15(18)31-16/h6-7,9,11,16,21-22,26-27,29-30H,4-5,8H2,1-3H3/t11-,16-,21+,22+,25+/m1/s1
InChIKeyYBZOKCWYLDZVIE-VCEQRADHSA-N
XLogP4.52
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 54753488
(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
CID 102442925
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
CID 162867057
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 118722266
2-(3,5-dichloro-4-hydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 169195842
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(1S,9S,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-[(E)-2-phenylethenyl]-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 75593460
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 162860801) is (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)c(O)c4[C@H]1[C@H]23.
What is the InChIKey of (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is YBZOKCWYLDZVIE-VCEQRADHSA-N. The full InChI is InChI=1S/C25H26O7/c1-24(2)11-4-5-25(3)21(11)22(24)20-17(32-25)9-14(29)19(23(20)30)16-8-13(28)18-12(27)6-10(26)7-15(18)31-16/h6-7,9,11,16,21-22,26-27,29-30H,4-5,8H2,1-3H3/t11-,16-,21+,22+,25+/m1/s1.
What are the key properties of (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one?
(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 438.48 g/mol, XLogP of 4.52, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162860801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).