(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane

C23H38O2 — CID 163007424

IUPAC(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H]([C@]2(C)C=C3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC2)O1
InChIInChI=1S/C23H38O2/c1-20(2)11-7-12-23(6)17-10-13-22(5,14-16(17)8-9-18(20)23)19-15-24-21(3,4)25-19/h14,17-19H,7-13,15H2,1-6H3/t17-,18-,19-,22-,23+/m0/s1
InChIKeyKYCQOTHEQWKLOW-CTOYRMGLSA-N
MW346.56 g/mol
LogP6.11
Rot. Bonds1

About (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 163007424) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID163007424
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H]([C@]2(C)C=C3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC2)O1
InChIInChI=1S/C23H38O2/c1-20(2)11-7-12-23(6)17-10-13-22(5,14-16(17)8-9-18(20)23)19-15-24-21(3,4)25-19/h14,17-19H,7-13,15H2,1-6H3/t17-,18-,19-,22-,23+/m0/s1
InChIKeyKYCQOTHEQWKLOW-CTOYRMGLSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 163007424) is (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@@H]([C@]2(C)C=C3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3CC2)O1.
What is the InChIKey of (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KYCQOTHEQWKLOW-CTOYRMGLSA-N. The full InChI is InChI=1S/C23H38O2/c1-20(2)11-7-12-23(6)17-10-13-22(5,14-16(17)8-9-18(20)23)19-15-24-21(3,4)25-19/h14,17-19H,7-13,15H2,1-6H3/t17-,18-,19-,22-,23+/m0/s1.
What are the key properties of (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 346.56 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 163007424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).