(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one

C20H30O3 — CID 11809307

IUPAC(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one
SMILESCC1(C)[C@@H]2CC[C@@]3(C)C(=O)CCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H30O3/c1-17(2)14-8-9-19(4)15(6-5-7-16(19)21)18(14,3)10-11-20(17)22-12-13-23-20/h6,14H,5,7-13H2,1-4H3/t14-,18-,19+/m0/s1
InChIKeyCSQNVMGBRCTMRN-ZOCIIQOWSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds

About (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one

(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one (PubChem CID 11809307) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one.

Molecular Properties

Compound Name(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one
PubChem CID11809307
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one
SMILESCC1(C)[C@@H]2CC[C@@]3(C)C(=O)CCC=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H30O3/c1-17(2)14-8-9-19(4)15(6-5-7-16(19)21)18(14,3)10-11-20(17)22-12-13-23-20/h6,14H,5,7-13H2,1-4H3/t14-,18-,19+/m0/s1
InChIKeyCSQNVMGBRCTMRN-ZOCIIQOWSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one?
The IUPAC name of (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one (CID 11809307) is (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one.
What is the SMILES notation for (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one?
The canonical SMILES for (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one is CC1(C)[C@@H]2CC[C@@]3(C)C(=O)CCC=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one?
The InChIKey is CSQNVMGBRCTMRN-ZOCIIQOWSA-N. The full InChI is InChI=1S/C20H30O3/c1-17(2)14-8-9-19(4)15(6-5-7-16(19)21)18(14,3)10-11-20(17)22-12-13-23-20/h6,14H,5,7-13H2,1-4H3/t14-,18-,19+/m0/s1.
What are the key properties of (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one?
(4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'bS,8'aR,10'aR)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-one is sourced from PubChem (CID 11809307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).