(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H28O3 — CID 162945796

IUPAC(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3=O
InChIInChI=1S/C20H28O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyPOGPCKOFXBBAHH-UGCNJCKESA-N
MW316.44 g/mol
LogP4.22
Rot. Bonds1

About (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162945796) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162945796
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3=O
InChIInChI=1S/C20H28O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyPOGPCKOFXBBAHH-UGCNJCKESA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

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CID 122844
Grandiflorolic acid
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Gibberellin A25
CID 14464358
Ambonic acid
CID 78385012
ent-15-Oxo-16-kauren-19-oic acid
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Kaur-16-EN-18-oic acid, 13-hydroxy-
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Kaurenoic Acid Methyl Ester
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ent-15-Oxo-kaur-16-en-19-oic acid methyl ester
CID 453153

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162945796) is (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3=O.
What is the InChIKey of (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is POGPCKOFXBBAHH-UGCNJCKESA-N. The full InChI is InChI=1S/C20H28O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1.
What are the key properties of (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-2-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162945796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).