8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one

C23H34O4 — CID 567560

IUPAC8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one
SMILESCC1=CCC2C(C(=O)C=C3C2(C)CCC2(OCCO2)C3(C)C)C1CCCO
InChIInChI=1S/C23H34O4/c1-15-7-8-17-20(16(15)6-5-11-24)18(25)14-19-21(2,3)23(26-12-13-27-23)10-9-22(17,19)4/h7,14,16-17,20,24H,5-6,8-13H2,1-4H3
InChIKeyDUUFTFJKVMUODB-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.04
Rot. Bonds3

About 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one

8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one (PubChem CID 567560) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one.

Molecular Properties

Compound Name8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one
PubChem CID567560
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one
SMILESCC1=CCC2C(C(=O)C=C3C2(C)CCC2(OCCO2)C3(C)C)C1CCCO
InChIInChI=1S/C23H34O4/c1-15-7-8-17-20(16(15)6-5-11-24)18(25)14-19-21(2,3)23(26-12-13-27-23)10-9-22(17,19)4/h7,14,16-17,20,24H,5-6,8-13H2,1-4H3
InChIKeyDUUFTFJKVMUODB-UHFFFAOYSA-N
XLogP4.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one?
The IUPAC name of 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one (CID 567560) is 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one.
What is the SMILES notation for 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one?
The canonical SMILES for 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one is CC1=CCC2C(C(=O)C=C3C2(C)CCC2(OCCO2)C3(C)C)C1CCCO.
What is the InChIKey of 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one?
The InChIKey is DUUFTFJKVMUODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-15-7-8-17-20(16(15)6-5-11-24)18(25)14-19-21(2,3)23(26-12-13-27-23)10-9-22(17,19)4/h7,14,16-17,20,24H,5-6,8-13H2,1-4H3.
What are the key properties of 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one?
8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one has a molecular weight of 374.52 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(3-hydroxypropyl)-1',1',4'a,7'-tetramethylspiro[1,3-dioxolane-2,2'-3,4,4b,5,8,8a-hexahydrophenanthrene]-9'-one is sourced from PubChem (CID 567560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).