(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C18H24O2 — CID 11623192

IUPAC(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m0/s1
InChIKeyMBULUNFSSAYJCH-MAUKXSAKSA-N
MW272.39 g/mol
LogP3.91
Rot. Bonds

About (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 11623192) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID11623192
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCc1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m0/s1
InChIKeyMBULUNFSSAYJCH-MAUKXSAKSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 11623192) is (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is Cc1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is MBULUNFSSAYJCH-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h9-10,15,19H,5-8H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 11623192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).