(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid

C20H30O2 — CID 71448974

IUPAC(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCC[C@]1(C)C(=O)O
InChIInChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18-,19-,20+/m0/s1
InChIKeyREZQHIIQALKSCD-WKSOIMLMSA-N
MW302.46 g/mol
LogP5.04
Rot. Bonds1

About (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid

(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid (PubChem CID 71448974) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
PubChem CID71448974
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid
SMILESC=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCC[C@]1(C)C(=O)O
InChIInChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18-,19-,20+/m0/s1
InChIKeyREZQHIIQALKSCD-WKSOIMLMSA-N
XLogP5.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid?
The IUPAC name of (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid (CID 71448974) is (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid?
The canonical SMILES for (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid is C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCC[C@]1(C)C(=O)O.
What is the InChIKey of (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid?
The InChIKey is REZQHIIQALKSCD-WKSOIMLMSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid?
(1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,10S,12S)-2,6-dimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane-6-carboxylic acid is sourced from PubChem (CID 71448974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).