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

C20H30O4 — CID 90972001

IUPAC(1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one
SMILESCC1(C)C2C(=O)C[C@]3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H30O4/c1-17(2)16-13(21)12-19(4)14(6-5-7-15(19)22)18(16,3)8-9-20(17)23-10-11-24-20/h6,15-16,22H,5,7-12H2,1-4H3/t15-,16?,18-,19-/m1/s1
InChIKeyALJOUADXXUFRJJ-DSSQQLCSSA-N
MW334.46 g/mol
LogP3.23
Rot. Bonds

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

(1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one (PubChem CID 90972001) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one.

Molecular Properties

Compound Name(1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one
PubChem CID90972001
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one
SMILESCC1(C)C2C(=O)C[C@]3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C20H30O4/c1-17(2)16-13(21)12-19(4)14(6-5-7-15(19)22)18(16,3)8-9-20(17)23-10-11-24-20/h6,15-16,22H,5,7-12H2,1-4H3/t15-,16?,18-,19-/m1/s1
InChIKeyALJOUADXXUFRJJ-DSSQQLCSSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one?
The IUPAC name of (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one (CID 90972001) is (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one.
What is the SMILES notation for (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one?
The canonical SMILES for (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one is CC1(C)C2C(=O)C[C@]3(C)C(=CCC[C@H]3O)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one?
The InChIKey is ALJOUADXXUFRJJ-DSSQQLCSSA-N. The full InChI is InChI=1S/C20H30O4/c1-17(2)16-13(21)12-19(4)14(6-5-7-15(19)22)18(16,3)8-9-20(17)23-10-11-24-20/h6,15-16,22H,5,7-12H2,1-4H3/t15-,16?,18-,19-/m1/s1.
What are the key properties of (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one?
(1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one has a molecular weight of 334.46 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'bS,10'aR)-1'-hydroxy-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-2,3,5,6,8a,10-hexahydro-1H-phenanthrene]-9'-one is sourced from PubChem (CID 90972001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).