(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C21H30O2 — CID 11186112

IUPAC(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-11,13,19H,7-9,12H2,1-6H3/t19-,21+/m0/s1
InChIKeyDMYISGJMGRTXJW-PZJWPPBQSA-N
MW314.47 g/mol
LogP5.49
Rot. Bonds2

About (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 11186112) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID11186112
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H30O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-11,13,19H,7-9,12H2,1-6H3/t19-,21+/m0/s1
InChIKeyDMYISGJMGRTXJW-PZJWPPBQSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 11186112) is (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1cc2c(cc1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is DMYISGJMGRTXJW-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-11,13,19H,7-9,12H2,1-6H3/t19-,21+/m0/s1.
What are the key properties of (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 314.47 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 11186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).