(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C16H20O2 — CID 6708693

IUPAC(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC(=O)C[C@H]1CC2
InChIInChI=1S/C16H20O2/c1-16-8-7-13(17)9-12(16)5-3-11-4-6-14(18-2)10-15(11)16/h4,6,10,12H,3,5,7-9H2,1-2H3/t12-,16+/m1/s1
InChIKeyMMDQZMROSQWSDC-WBMJQRKESA-N
MW244.33 g/mol
LogP3.27
Rot. Bonds1

About (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 6708693) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID6708693
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC(=O)C[C@H]1CC2
InChIInChI=1S/C16H20O2/c1-16-8-7-13(17)9-12(16)5-3-11-4-6-14(18-2)10-15(11)16/h4,6,10,12H,3,5,7-9H2,1-2H3/t12-,16+/m1/s1
InChIKeyMMDQZMROSQWSDC-WBMJQRKESA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 6708693) is (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is COc1ccc2c(c1)[C@@]1(C)CCC(=O)C[C@H]1CC2.
What is the InChIKey of (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is MMDQZMROSQWSDC-WBMJQRKESA-N. The full InChI is InChI=1S/C16H20O2/c1-16-8-7-13(17)9-12(16)5-3-11-4-6-14(18-2)10-15(11)16/h4,6,10,12H,3,5,7-9H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-6-methoxy-4a-methyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 6708693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).