(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one

C15H16O — CID 10727270

IUPAC(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one
SMILESC[C@]12C=CC(=O)C[C@@H]1c1ccccc1CC2
InChIInChI=1S/C15H16O/c1-15-8-6-11-4-2-3-5-13(11)14(15)10-12(16)7-9-15/h2-5,7,9,14H,6,8,10H2,1H3/t14-,15+/m1/s1
InChIKeyGGRZZDVSXHENNX-CABCVRRESA-N
MW212.29 g/mol
LogP3.25
Rot. Bonds

About (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one

(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one (PubChem CID 10727270) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one
PubChem CID10727270
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one
SMILESC[C@]12C=CC(=O)C[C@@H]1c1ccccc1CC2
InChIInChI=1S/C15H16O/c1-15-8-6-11-4-2-3-5-13(11)14(15)10-12(16)7-9-15/h2-5,7,9,14H,6,8,10H2,1H3/t14-,15+/m1/s1
InChIKeyGGRZZDVSXHENNX-CABCVRRESA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one?
The IUPAC name of (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one (CID 10727270) is (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one.
What is the SMILES notation for (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one?
The canonical SMILES for (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one is C[C@]12C=CC(=O)C[C@@H]1c1ccccc1CC2.
What is the InChIKey of (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one?
The InChIKey is GGRZZDVSXHENNX-CABCVRRESA-N. The full InChI is InChI=1S/C15H16O/c1-15-8-6-11-4-2-3-5-13(11)14(15)10-12(16)7-9-15/h2-5,7,9,14H,6,8,10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one?
(4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one has a molecular weight of 212.29 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-10a-methyl-4,4a,9,10-tetrahydrophenanthren-3-one is sourced from PubChem (CID 10727270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).