(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C16H20O — CID 6708561

IUPAC(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@]21C
InChIInChI=1S/C16H20O/c1-11-3-6-15-12(9-11)4-5-13-10-14(17)7-8-16(13,15)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyJZECOIINDLDHBV-BBRMVZONSA-N
MW228.34 g/mol
LogP3.57
Rot. Bonds

About (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 6708561) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID6708561
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@]21C
InChIInChI=1S/C16H20O/c1-11-3-6-15-12(9-11)4-5-13-10-14(17)7-8-16(13,15)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3/t13-,16-/m0/s1
InChIKeyJZECOIINDLDHBV-BBRMVZONSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 6708561) is (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is Cc1ccc2c(c1)CC[C@H]1CC(=O)CC[C@]21C.
What is the InChIKey of (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is JZECOIINDLDHBV-BBRMVZONSA-N. The full InChI is InChI=1S/C16H20O/c1-11-3-6-15-12(9-11)4-5-13-10-14(17)7-8-16(13,15)2/h3,6,9,13H,4-5,7-8,10H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 228.34 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 6708561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).