(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one

C18H22O2 — CID 10539988

IUPAC(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one
SMILESCC1(C)CC(=O)C[C@@]2(C)C(c3ccccc3)=C[C@H](O)[C@@H]12
InChIInChI=1S/C18H22O2/c1-17(2)10-13(19)11-18(3)14(9-15(20)16(17)18)12-7-5-4-6-8-12/h4-9,15-16,20H,10-11H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyKVRFCXSMBIMVLQ-BQFCYCMXSA-N
MW270.37 g/mol
LogP3.46
Rot. Bonds1

About (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one

(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one (PubChem CID 10539988) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one
PubChem CID10539988
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one
SMILESCC1(C)CC(=O)C[C@@]2(C)C(c3ccccc3)=C[C@H](O)[C@@H]12
InChIInChI=1S/C18H22O2/c1-17(2)10-13(19)11-18(3)14(9-15(20)16(17)18)12-7-5-4-6-8-12/h4-9,15-16,20H,10-11H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyKVRFCXSMBIMVLQ-BQFCYCMXSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one?
The IUPAC name of (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one (CID 10539988) is (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one.
What is the SMILES notation for (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one?
The canonical SMILES for (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one is CC1(C)CC(=O)C[C@@]2(C)C(c3ccccc3)=C[C@H](O)[C@@H]12.
What is the InChIKey of (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one?
The InChIKey is KVRFCXSMBIMVLQ-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H22O2/c1-17(2)10-13(19)11-18(3)14(9-15(20)16(17)18)12-7-5-4-6-8-12/h4-9,15-16,20H,10-11H2,1-3H3/t15-,16-,18-/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one?
(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one has a molecular weight of 270.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one is sourced from PubChem (CID 10539988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).