(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene

C27H32O2 — CID 168831705

IUPAC(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene
SMILESCOc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2Cc2ccccc2)c1
InChIInChI=1S/C27H32O2/c1-27-15-14-22(16-20-8-5-4-6-9-20)25(26(27)18-24(19-27)29-3)13-12-21-10-7-11-23(17-21)28-2/h4-11,14,17,24H,12-13,15-16,18-19H2,1-3H3/t24-,27-/m0/s1
InChIKeyOIHNUOXVOREMTD-IGKIAQTJSA-N
MW388.55 g/mol
LogP6.31
Rot. Bonds7

About (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene

(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene (PubChem CID 168831705) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene.

Molecular Properties

Compound Name(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene
PubChem CID168831705
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene
SMILESCOc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2Cc2ccccc2)c1
InChIInChI=1S/C27H32O2/c1-27-15-14-22(16-20-8-5-4-6-9-20)25(26(27)18-24(19-27)29-3)13-12-21-10-7-11-23(17-21)28-2/h4-11,14,17,24H,12-13,15-16,18-19H2,1-3H3/t24-,27-/m0/s1
InChIKeyOIHNUOXVOREMTD-IGKIAQTJSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene?
The IUPAC name of (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene (CID 168831705) is (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene.
What is the SMILES notation for (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene?
The canonical SMILES for (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene is COc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2Cc2ccccc2)c1.
What is the InChIKey of (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene?
The InChIKey is OIHNUOXVOREMTD-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H32O2/c1-27-15-14-22(16-20-8-5-4-6-9-20)25(26(27)18-24(19-27)29-3)13-12-21-10-7-11-23(17-21)28-2/h4-11,14,17,24H,12-13,15-16,18-19H2,1-3H3/t24-,27-/m0/s1.
What are the key properties of (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene?
(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene has a molecular weight of 388.55 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene is sourced from PubChem (CID 168831705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).