1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone

C19H26O — CID 59078697

IUPAC1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C)ccc3CC[C@@H]12
InChIInChI=1S/C19H26O/c1-13-6-7-15-8-9-17-18(3,14(2)20)10-5-11-19(17,4)16(15)12-13/h6-7,12,17H,5,8-11H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyHJOLNUMIGUBYQG-IPMKNSEASA-N
MW270.42 g/mol
LogP4.59
Rot. Bonds1

About 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone

1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone (PubChem CID 59078697) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
PubChem CID59078697
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C)ccc3CC[C@@H]12
InChIInChI=1S/C19H26O/c1-13-6-7-15-8-9-17-18(3,14(2)20)10-5-11-19(17,4)16(15)12-13/h6-7,12,17H,5,8-11H2,1-4H3/t17-,18+,19+/m0/s1
InChIKeyHJOLNUMIGUBYQG-IPMKNSEASA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone?
The IUPAC name of 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone (CID 59078697) is 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone?
The canonical SMILES for 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone is CC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(C)ccc3CC[C@@H]12.
What is the InChIKey of 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone?
The InChIKey is HJOLNUMIGUBYQG-IPMKNSEASA-N. The full InChI is InChI=1S/C19H26O/c1-13-6-7-15-8-9-17-18(3,14(2)20)10-5-11-19(17,4)16(15)12-13/h6-7,12,17H,5,8-11H2,1-4H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone?
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone has a molecular weight of 270.42 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone is sourced from PubChem (CID 59078697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).