(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid

C15H26O3 — CID 170989452

IUPAC(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CC[C@](C)(O)[C@H]2CC[C@@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H26O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h10-12,18H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,15+/m1/s1
InChIKeyBBGXMYGNMQUBIM-YXMPFFBPSA-N
MW254.37 g/mol
LogP3.06
Rot. Bonds1

About (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid

(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid (PubChem CID 170989452) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid
PubChem CID170989452
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid
SMILESCC1(C)CC[C@](C)(O)[C@H]2CC[C@@H](C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H26O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h10-12,18H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,15+/m1/s1
InChIKeyBBGXMYGNMQUBIM-YXMPFFBPSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid?
The IUPAC name of (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid (CID 170989452) is (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid.
What is the SMILES notation for (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid?
The canonical SMILES for (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid is CC1(C)CC[C@](C)(O)[C@H]2CC[C@@H](C(=O)O)C[C@H]2C1.
What is the InChIKey of (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid?
The InChIKey is BBGXMYGNMQUBIM-YXMPFFBPSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h10-12,18H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12+,15+/m1/s1.
What are the key properties of (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid?
(3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,9S,9aS)-9-hydroxy-6,6,9-trimethyl-2,3,4,4a,5,7,8,9a-octahydro-1H-benzo[7]annulene-3-carboxylic acid is sourced from PubChem (CID 170989452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).