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

C20H30O3 — CID 26112861

IUPAC(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17-,18-,19-,20-/m1/s1
InChIKeyGQFVICMVZLJUEP-ABWGISGVSA-N
MW318.46 g/mol
LogP4.16
Rot. Bonds1

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

(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 26112861) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID26112861
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17-,18-,19-,20-/m1/s1
InChIKeyGQFVICMVZLJUEP-ABWGISGVSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 26112861) is (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is GQFVICMVZLJUEP-ABWGISGVSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-11-19-9-6-15-17(2,16(21)22)7-4-8-18(15,3)20(19,23)10-5-14(13)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 26112861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).