(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol

C23H38O3 — CID 44626665

IUPAC(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
SMILESCC1(C)OCC([C@]2(C)C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC2)O1
InChIInChI=1S/C23H38O3/c1-20(2)17-8-7-15-13-22(5,19-14-25-21(3,4)26-19)11-9-16(15)23(17,6)12-10-18(20)24/h13,16-19,24H,7-12,14H2,1-6H3/t16-,17-,18-,19?,22+,23+/m1/s1
InChIKeyFJZIWOWYBFGDBI-VICPIZHKSA-N
MW362.55 g/mol
LogP5.08
Rot. Bonds1

About (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol

(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol (PubChem CID 44626665) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
PubChem CID44626665
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
SMILESCC1(C)OCC([C@]2(C)C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC2)O1
InChIInChI=1S/C23H38O3/c1-20(2)17-8-7-15-13-22(5,19-14-25-21(3,4)26-19)11-9-16(15)23(17,6)12-10-18(20)24/h13,16-19,24H,7-12,14H2,1-6H3/t16-,17-,18-,19?,22+,23+/m1/s1
InChIKeyFJZIWOWYBFGDBI-VICPIZHKSA-N
XLogP5.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol?
The IUPAC name of (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol (CID 44626665) is (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol?
The canonical SMILES for (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol is CC1(C)OCC([C@]2(C)C=C3CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3CC2)O1.
What is the InChIKey of (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol?
The InChIKey is FJZIWOWYBFGDBI-VICPIZHKSA-N. The full InChI is InChI=1S/C23H38O3/c1-20(2)17-8-7-15-13-22(5,19-14-25-21(3,4)26-19)11-9-16(15)23(17,6)12-10-18(20)24/h13,16-19,24H,7-12,14H2,1-6H3/t16-,17-,18-,19?,22+,23+/m1/s1.
What are the key properties of (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol?
(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol has a molecular weight of 362.55 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 44626665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).