(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one

C18H24O4 — CID 139588829

IUPAC(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
SMILESC=CC1C=C2C(=O)C(O)=C3C(CCC(O)C3(C)C)[C@@]2(O)CC1
InChIInChI=1S/C18H24O4/c1-4-10-7-8-18(22)11-5-6-13(19)17(2,3)14(11)16(21)15(20)12(18)9-10/h4,9-11,13,19,21-22H,1,5-8H2,2-3H3/t10?,11?,13?,18-/m0/s1
InChIKeyRBCSLMHDDJQRHE-GNTHLIOLSA-N
MW304.39 g/mol
LogP2.43
Rot. Bonds1

About (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one

(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one (PubChem CID 139588829) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
PubChem CID139588829
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one
SMILESC=CC1C=C2C(=O)C(O)=C3C(CCC(O)C3(C)C)[C@@]2(O)CC1
InChIInChI=1S/C18H24O4/c1-4-10-7-8-18(22)11-5-6-13(19)17(2,3)14(11)16(21)15(20)12(18)9-10/h4,9-11,13,19,21-22H,1,5-8H2,2-3H3/t10?,11?,13?,18-/m0/s1
InChIKeyRBCSLMHDDJQRHE-GNTHLIOLSA-N
XLogP2.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one?
The IUPAC name of (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one (CID 139588829) is (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one.
What is the SMILES notation for (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one?
The canonical SMILES for (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one is C=CC1C=C2C(=O)C(O)=C3C(CCC(O)C3(C)C)[C@@]2(O)CC1.
What is the InChIKey of (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one?
The InChIKey is RBCSLMHDDJQRHE-GNTHLIOLSA-N. The full InChI is InChI=1S/C18H24O4/c1-4-10-7-8-18(22)11-5-6-13(19)17(2,3)14(11)16(21)15(20)12(18)9-10/h4,9-11,13,19,21-22H,1,5-8H2,2-3H3/t10?,11?,13?,18-/m0/s1.
What are the key properties of (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one?
(4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one has a molecular weight of 304.39 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-7-ethenyl-2,4b,10-trihydroxy-1,1-dimethyl-3,4,4a,5,6,7-hexahydro-2H-phenanthren-9-one is sourced from PubChem (CID 139588829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).