(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

C20H24O7 — CID 59466773

IUPAC(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESCOc1cc(O)c2c(c1)C1CC1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIInChI=1S/C20H24O7/c1-10-4-3-5-15(21)19(24)17(23)7-11-6-13(11)14-8-12(26-2)9-16(22)18(14)20(25)27-10/h3,5,8-11,13,17,19,22-24H,4,6-7H2,1-2H3/b5-3-/t10-,11?,13?,17-,19+/m0/s1
InChIKeyQFAAIVBHDZXIPH-WKWNRQHPSA-N
MW376.41 g/mol
LogP1.69
Rot. Bonds1

About (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (PubChem CID 59466773) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.

Molecular Properties

Compound Name(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
PubChem CID59466773
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILESCOc1cc(O)c2c(c1)C1CC1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIInChI=1S/C20H24O7/c1-10-4-3-5-15(21)19(24)17(23)7-11-6-13(11)14-8-12(26-2)9-16(22)18(14)20(25)27-10/h3,5,8-11,13,17,19,22-24H,4,6-7H2,1-2H3/b5-3-/t10-,11?,13?,17-,19+/m0/s1
InChIKeyQFAAIVBHDZXIPH-WKWNRQHPSA-N
XLogP1.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The IUPAC name of (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione (CID 59466773) is (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione.
What is the SMILES notation for (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The canonical SMILES for (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is COc1cc(O)c2c(c1)C1CC1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O.
What is the InChIKey of (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
The InChIKey is QFAAIVBHDZXIPH-WKWNRQHPSA-N. The full InChI is InChI=1S/C20H24O7/c1-10-4-3-5-15(21)19(24)17(23)7-11-6-13(11)14-8-12(26-2)9-16(22)18(14)20(25)27-10/h3,5,8-11,13,17,19,22-24H,4,6-7H2,1-2H3/b5-3-/t10-,11?,13?,17-,19+/m0/s1.
What are the key properties of (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione?
(6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione has a molecular weight of 376.41 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione is sourced from PubChem (CID 59466773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).