(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid

C20H22O6 — CID 11394232

IUPAC(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid
SMILESC=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
InChIInChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1
InChIKeyXKJPVKHJPNQLKG-KPHJKFSFSA-N
MW358.39 g/mol
LogP2.09
Rot. Bonds2

About (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid

(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid (PubChem CID 11394232) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid
PubChem CID11394232
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid
SMILESC=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
InChIInChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1
InChIKeyXKJPVKHJPNQLKG-KPHJKFSFSA-N
XLogP2.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid?
The IUPAC name of (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid (CID 11394232) is (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid?
The canonical SMILES for (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid is C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1.
What is the InChIKey of (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid?
The InChIKey is XKJPVKHJPNQLKG-KPHJKFSFSA-N. The full InChI is InChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid?
(1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,11R,14R)-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-3,8-dioxotetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-diene-11-carboxylic acid is sourced from PubChem (CID 11394232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).