(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one

C20H28O3 — CID 57404389

IUPAC(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H28O3/c1-6-18(4)10-11-20(23)13(12-18)14(21)15(22)16-17(2,3)8-7-9-19(16,20)5/h6,12,22-23H,1,7-11H2,2-5H3/t18-,19-,20+/m0/s1
InChIKeyUUOWQGQDPSMWOB-SLFFLAALSA-N
MW316.44 g/mol
LogP4.24
Rot. Bonds1

About (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one

(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one (PubChem CID 57404389) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
PubChem CID57404389
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one
SMILESC=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1
InChIInChI=1S/C20H28O3/c1-6-18(4)10-11-20(23)13(12-18)14(21)15(22)16-17(2,3)8-7-9-19(16,20)5/h6,12,22-23H,1,7-11H2,2-5H3/t18-,19-,20+/m0/s1
InChIKeyUUOWQGQDPSMWOB-SLFFLAALSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one (CID 57404389) is (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one is C=C[C@]1(C)C=C2C(=O)C(O)=C3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1.
What is the InChIKey of (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one?
The InChIKey is UUOWQGQDPSMWOB-SLFFLAALSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-18(4)10-11-20(23)13(12-18)14(21)15(22)16-17(2,3)8-7-9-19(16,20)5/h6,12,22-23H,1,7-11H2,2-5H3/t18-,19-,20+/m0/s1.
What are the key properties of (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one?
(4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one has a molecular weight of 316.44 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,7R)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 57404389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).