6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one

C26H38O2 — CID 561983

IUPAC6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
SMILESCC(C)C1CCC2(C)C(CCC3(C)C(=O)C(CCc4ccccc4)CCC32)O1
InChIInChI=1S/C26H38O2/c1-18(2)21-14-16-25(3)22-13-12-20(11-10-19-8-6-5-7-9-19)24(27)26(22,4)17-15-23(25)28-21/h5-9,18,20-23H,10-17H2,1-4H3
InChIKeyIATPDBUURCLWKO-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.22
Rot. Bonds4

About 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one

6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one (PubChem CID 561983) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one.

Molecular Properties

Compound Name6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
PubChem CID561983
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
SMILESCC(C)C1CCC2(C)C(CCC3(C)C(=O)C(CCc4ccccc4)CCC32)O1
InChIInChI=1S/C26H38O2/c1-18(2)21-14-16-25(3)22-13-12-20(11-10-19-8-6-5-7-9-19)24(27)26(22,4)17-15-23(25)28-21/h5-9,18,20-23H,10-17H2,1-4H3
InChIKeyIATPDBUURCLWKO-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The IUPAC name of 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one (CID 561983) is 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one.
What is the SMILES notation for 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The canonical SMILES for 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one is CC(C)C1CCC2(C)C(CCC3(C)C(=O)C(CCc4ccccc4)CCC32)O1.
What is the InChIKey of 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
The InChIKey is IATPDBUURCLWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-18(2)21-14-16-25(3)22-13-12-20(11-10-19-8-6-5-7-9-19)24(27)26(22,4)17-15-23(25)28-21/h5-9,18,20-23H,10-17H2,1-4H3.
What are the key properties of 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one?
6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one has a molecular weight of 382.59 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,10b-dimethyl-8-(2-phenylethyl)-3-propan-2-yl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one is sourced from PubChem (CID 561983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).