(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C19H26O3 — CID 11808829

IUPAC(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1c(O)c(C)cc2c1[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C19H26O3/c1-11-10-12-6-7-13-18(2,3)14(20)8-9-19(13,4)15(12)17(22-5)16(11)21/h10,13,21H,6-9H2,1-5H3/t13-,19-/m1/s1
InChIKeyPHJCGJMENDFPKF-BFUOFWGJSA-N
MW302.41 g/mol
LogP3.92
Rot. Bonds1

About (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 11808829) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID11808829
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCOc1c(O)c(C)cc2c1[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2
InChIInChI=1S/C19H26O3/c1-11-10-12-6-7-13-18(2,3)14(20)8-9-19(13,4)15(12)17(22-5)16(11)21/h10,13,21H,6-9H2,1-5H3/t13-,19-/m1/s1
InChIKeyPHJCGJMENDFPKF-BFUOFWGJSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 11808829) is (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is COc1c(O)c(C)cc2c1[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC2.
What is the InChIKey of (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is PHJCGJMENDFPKF-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H26O3/c1-11-10-12-6-7-13-18(2,3)14(20)8-9-19(13,4)15(12)17(22-5)16(11)21/h10,13,21H,6-9H2,1-5H3/t13-,19-/m1/s1.
What are the key properties of (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 302.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 11808829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).