(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

C23H38O4 — CID 46881128

IUPAC(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESCC1(C)OC[C@@H]([C@]2(C)C=C3C(CC2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@@H]3O)O1
InChIInChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3/t15?,16-,17+,18+,19-,22-,23-/m0/s1
InChIKeyVRLDAMQNTHAYBJ-XFEFPBHUSA-N
MW378.55 g/mol
LogP4.05
Rot. Bonds1

About (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (PubChem CID 46881128) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.

Molecular Properties

Compound Name(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
PubChem CID46881128
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
SMILESCC1(C)OC[C@@H]([C@]2(C)C=C3C(CC2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@@H]3O)O1
InChIInChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3/t15?,16-,17+,18+,19-,22-,23-/m0/s1
InChIKeyVRLDAMQNTHAYBJ-XFEFPBHUSA-N
XLogP4.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The IUPAC name of (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol (CID 46881128) is (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol.
What is the SMILES notation for (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The canonical SMILES for (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is CC1(C)OC[C@@H]([C@]2(C)C=C3C(CC2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C[C@@H]3O)O1.
What is the InChIKey of (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
The InChIKey is VRLDAMQNTHAYBJ-XFEFPBHUSA-N. The full InChI is InChI=1S/C23H38O4/c1-20(2)17-11-16(24)14-12-22(5,19-13-26-21(3,4)27-19)9-7-15(14)23(17,6)10-8-18(20)25/h12,15-19,24-25H,7-11,13H2,1-6H3/t15?,16-,17+,18+,19-,22-,23-/m0/s1.
What are the key properties of (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol?
(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol has a molecular weight of 378.55 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol is sourced from PubChem (CID 46881128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).