(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid

C19H20O6 — CID 25058131

IUPAC(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC=C2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H20O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h3-4,6,11-13,20,24H,1,5,7-8H2,2H3,(H,21,22)/t11-,12+,13+,16+,17-,18-,19+/m0/s1
InChIKeyVXWSYCGIRFRKFW-RNJLFBCHSA-N
MW344.36 g/mol
LogP0.95
Rot. Bonds1

About (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid

(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid (PubChem CID 25058131) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid
PubChem CID25058131
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC=C2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H20O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h3-4,6,11-13,20,24H,1,5,7-8H2,2H3,(H,21,22)/t11-,12+,13+,16+,17-,18-,19+/m0/s1
InChIKeyVXWSYCGIRFRKFW-RNJLFBCHSA-N
XLogP0.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid with MolForge

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Related Compounds

(+)-Gibberellic Acid
CID 6466
Gibberellin A7
CID 92782
Gibberellin
CID 522636
Gibberellin A32
CID 10992484
(1R,2R,5S,8S,9S,10R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.15,8.01,10.02,8)heptadec-13-ene-9-carboxylic acid
CID 439551
Gibberellin A87
CID 101663385
Gibberellin A30
CID 21596344
Gibberellic Acid 3-Isolactone
CID 12897222
(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
CID 139597113
Gibberellin A88
CID 11034886
Gibberellin A68
CID 14605557
Gibb-3-ene-1,10-dicarboxylic acid, 4a-hydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-
CID 100947720

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid?
The IUPAC name of (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid (CID 25058131) is (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid.
What is the SMILES notation for (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid?
The canonical SMILES for (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CC=C2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid?
The InChIKey is VXWSYCGIRFRKFW-RNJLFBCHSA-N. The full InChI is InChI=1S/C19H20O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h3-4,6,11-13,20,24H,1,5,7-8H2,2H3,(H,21,22)/t11-,12+,13+,16+,17-,18-,19+/m0/s1.
What are the key properties of (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid?
(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid is sourced from PubChem (CID 25058131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).