(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one

C18H24O2 — CID 71696963

IUPAC(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC[C@@]12CCC(=O)[C@@](C)(Cc3ccccc3)[C@@H]1CC[C@H]2O
InChIInChI=1S/C18H24O2/c1-17-11-10-16(20)18(2,14(17)8-9-15(17)19)12-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-,17-,18+/m1/s1
InChIKeyCQRLLCDPFBEFAS-AHCXZYCDSA-N
MW272.39 g/mol
LogP3.38
Rot. Bonds2

About (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one

(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 71696963) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID71696963
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC[C@@]12CCC(=O)[C@@](C)(Cc3ccccc3)[C@@H]1CC[C@H]2O
InChIInChI=1S/C18H24O2/c1-17-11-10-16(20)18(2,14(17)8-9-15(17)19)12-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-,17-,18+/m1/s1
InChIKeyCQRLLCDPFBEFAS-AHCXZYCDSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one (CID 71696963) is (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one is C[C@@]12CCC(=O)[C@@](C)(Cc3ccccc3)[C@@H]1CC[C@H]2O.
What is the InChIKey of (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is CQRLLCDPFBEFAS-AHCXZYCDSA-N. The full InChI is InChI=1S/C18H24O2/c1-17-11-10-16(20)18(2,14(17)8-9-15(17)19)12-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3/t14-,15-,17-,18+/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one?
(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 272.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 71696963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).