2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol

C17H28O3 — CID 102296580

IUPAC2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H]2CC3(OCCO3)C(C(C)(C)O)=C[C@]21C
InChIInChI=1S/C17H28O3/c1-12-6-5-7-13-10-17(19-8-9-20-17)14(15(2,3)18)11-16(12,13)4/h11-13,18H,5-10H2,1-4H3/t12-,13+,16+/m1/s1
InChIKeyPMIVPLWJNQODIR-WWGRRREGSA-N
MW280.41 g/mol
LogP3.27
Rot. Bonds1

About 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol

2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol (PubChem CID 102296580) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol
PubChem CID102296580
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H]2CC3(OCCO3)C(C(C)(C)O)=C[C@]21C
InChIInChI=1S/C17H28O3/c1-12-6-5-7-13-10-17(19-8-9-20-17)14(15(2,3)18)11-16(12,13)4/h11-13,18H,5-10H2,1-4H3/t12-,13+,16+/m1/s1
InChIKeyPMIVPLWJNQODIR-WWGRRREGSA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol?
The IUPAC name of 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol (CID 102296580) is 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol.
What is the SMILES notation for 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol?
The canonical SMILES for 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol is C[C@@H]1CCC[C@H]2CC3(OCCO3)C(C(C)(C)O)=C[C@]21C.
What is the InChIKey of 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol?
The InChIKey is PMIVPLWJNQODIR-WWGRRREGSA-N. The full InChI is InChI=1S/C17H28O3/c1-12-6-5-7-13-10-17(19-8-9-20-17)14(15(2,3)18)11-16(12,13)4/h11-13,18H,5-10H2,1-4H3/t12-,13+,16+/m1/s1.
What are the key properties of 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol?
2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'aS,8'R,8'aS)-8',8'a-dimethylspiro[1,3-dioxolane-2,3'-4,4a,5,6,7,8-hexahydronaphthalene]-2'-yl]propan-2-ol is sourced from PubChem (CID 102296580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).