(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid

C20H30O3 — CID 156582153

IUPAC(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@H](C)[C@H]2CC/C(C)=C/C[C@H](O)C(C(=O)O)=C[C@H]21
InChIInChI=1S/C20H30O3/c1-12(2)15-9-7-14(4)16-8-5-13(3)6-10-19(21)18(20(22)23)11-17(15)16/h6,11,14-17,19,21H,1,5,7-10H2,2-4H3,(H,22,23)/b13-6+,18-11?/t14-,15-,16+,17-,19-/m0/s1
InChIKeyJAPJJUWCCYKHOP-DAHPMHTDSA-N
MW318.46 g/mol
LogP4.34
Rot. Bonds2

About (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid

(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid (PubChem CID 156582153) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid
PubChem CID156582153
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@H](C)[C@H]2CC/C(C)=C/C[C@H](O)C(C(=O)O)=C[C@H]21
InChIInChI=1S/C20H30O3/c1-12(2)15-9-7-14(4)16-8-5-13(3)6-10-19(21)18(20(22)23)11-17(15)16/h6,11,14-17,19,21H,1,5,7-10H2,2-4H3,(H,22,23)/b13-6+,18-11?/t14-,15-,16+,17-,19-/m0/s1
InChIKeyJAPJJUWCCYKHOP-DAHPMHTDSA-N
XLogP4.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid?
The IUPAC name of (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid (CID 156582153) is (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid.
What is the SMILES notation for (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid?
The canonical SMILES for (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid is C=C(C)[C@@H]1CC[C@H](C)[C@H]2CC/C(C)=C/C[C@H](O)C(C(=O)O)=C[C@H]21.
What is the InChIKey of (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid?
The InChIKey is JAPJJUWCCYKHOP-DAHPMHTDSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)15-9-7-14(4)16-8-5-13(3)6-10-19(21)18(20(22)23)11-17(15)16/h6,11,14-17,19,21H,1,5,7-10H2,2-4H3,(H,22,23)/b13-6+,18-11?/t14-,15-,16+,17-,19-/m0/s1.
What are the key properties of (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid?
(1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,7E,10S,12aS)-10-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene-11-carboxylic acid is sourced from PubChem (CID 156582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).