5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid

C20H26O6 — CID 162859728

IUPAC5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid
SMILESC=CC1(C)C=C2C(O)C(O)C3C(C)(C(=O)O)CCC4CC43C2(O)C(=O)C1
InChIInChI=1S/C20H26O6/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/h4,8,10,13-15,22-23,26H,1,5-7,9H2,2-3H3,(H,24,25)
InChIKeyVMXWBYJIKIBRRH-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.05
Rot. Bonds2

About 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid

5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid (PubChem CID 162859728) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid.

Molecular Properties

Compound Name5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid
PubChem CID162859728
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid
SMILESC=CC1(C)C=C2C(O)C(O)C3C(C)(C(=O)O)CCC4CC43C2(O)C(=O)C1
InChIInChI=1S/C20H26O6/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/h4,8,10,13-15,22-23,26H,1,5-7,9H2,2-3H3,(H,24,25)
InChIKeyVMXWBYJIKIBRRH-UHFFFAOYSA-N
XLogP1.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 101027922
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
2-hydroxy-1,3-dimethylcyclopentane-1-carboxylic acid
CID 130685696
(1R,4aR,4bR,7R,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 162842145
cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
CID 67842177
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
(1R,7R,10R,11R)-18-hydroxy-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 90850507
(6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one
CID 5318505

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid?
The IUPAC name of 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid (CID 162859728) is 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid.
What is the SMILES notation for 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid?
The canonical SMILES for 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid is C=CC1(C)C=C2C(O)C(O)C3C(C)(C(=O)O)CCC4CC43C2(O)C(=O)C1.
What is the InChIKey of 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid?
The InChIKey is VMXWBYJIKIBRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/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/h4,8,10,13-15,22-23,26H,1,5-7,9H2,2-3H3,(H,24,25).
What are the key properties of 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid?
5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2,8,9-trihydroxy-5,11-dimethyl-3-oxotetracyclo[8.5.0.01,14.02,7]pentadec-6-ene-11-carboxylic acid is sourced from PubChem (CID 162859728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).