(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one

C21H28O3 — CID 102005792

IUPAC(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one
SMILESCOC1=C2C(C)(C)CCC[C@]2(C)C2=C(O)C(=O)C(C(C)C)=CC2=C1
InChIInChI=1S/C21H28O3/c1-12(2)14-10-13-11-15(24-6)19-20(3,4)8-7-9-21(19,5)16(13)18(23)17(14)22/h10-12,23H,7-9H2,1-6H3/t21-/m1/s1
InChIKeyKECNFDCASLHIHI-OAQYLSRUSA-N
MW328.45 g/mol
LogP5.02
Rot. Bonds2

About (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one

(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one (PubChem CID 102005792) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one.

Molecular Properties

Compound Name(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one
PubChem CID102005792
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one
SMILESCOC1=C2C(C)(C)CCC[C@]2(C)C2=C(O)C(=O)C(C(C)C)=CC2=C1
InChIInChI=1S/C21H28O3/c1-12(2)14-10-13-11-15(24-6)19-20(3,4)8-7-9-21(19,5)16(13)18(23)17(14)22/h10-12,23H,7-9H2,1-6H3/t21-/m1/s1
InChIKeyKECNFDCASLHIHI-OAQYLSRUSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one?
The IUPAC name of (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one (CID 102005792) is (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one.
What is the SMILES notation for (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one?
The canonical SMILES for (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one is COC1=C2C(C)(C)CCC[C@]2(C)C2=C(O)C(=O)C(C(C)C)=CC2=C1.
What is the InChIKey of (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one?
The InChIKey is KECNFDCASLHIHI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)14-10-13-11-15(24-6)19-20(3,4)8-7-9-21(19,5)16(13)18(23)17(14)22/h10-12,23H,7-9H2,1-6H3/t21-/m1/s1.
What are the key properties of (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one?
(4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one has a molecular weight of 328.45 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one is sourced from PubChem (CID 102005792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).