(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid

C14H20O3 — CID 95790319

IUPAC(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(=CCC[C@H]2O)C=C1C(=O)O
InChIInChI=1S/C14H20O3/c1-9-6-7-14(2)10(4-3-5-12(14)15)8-11(9)13(16)17/h4,8-9,12,15H,3,5-7H2,1-2H3,(H,16,17)/t9-,12-,14+/m1/s1
InChIKeyMZLPVRHRFDXNNU-IUPBHXKESA-N
MW236.31 g/mol
LogP2.51
Rot. Bonds1

About (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid

(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid (PubChem CID 95790319) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
PubChem CID95790319
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(=CCC[C@H]2O)C=C1C(=O)O
InChIInChI=1S/C14H20O3/c1-9-6-7-14(2)10(4-3-5-12(14)15)8-11(9)13(16)17/h4,8-9,12,15H,3,5-7H2,1-2H3,(H,16,17)/t9-,12-,14+/m1/s1
InChIKeyMZLPVRHRFDXNNU-IUPBHXKESA-N
XLogP2.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid?
The IUPAC name of (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid (CID 95790319) is (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid?
The canonical SMILES for (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid is C[C@@H]1CC[C@@]2(C)C(=CCC[C@H]2O)C=C1C(=O)O.
What is the InChIKey of (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid?
The InChIKey is MZLPVRHRFDXNNU-IUPBHXKESA-N. The full InChI is InChI=1S/C14H20O3/c1-9-6-7-14(2)10(4-3-5-12(14)15)8-11(9)13(16)17/h4,8-9,12,15H,3,5-7H2,1-2H3,(H,16,17)/t9-,12-,14+/m1/s1.
What are the key properties of (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid?
(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 95790319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).