(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

C17H26O3 — CID 11832759

IUPAC(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC=CC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C17H26O3/c1-4-8-15(2)13-6-5-9-17(19-11-12-20-17)16(13,3)10-7-14(15)18/h4,13H,1,5-12H2,2-3H3/t13-,15-,16-/m0/s1
InChIKeyWYUGBCPTNATHFP-BPUTZDHNSA-N
MW278.39 g/mol
LogP3.48
Rot. Bonds2

About (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (PubChem CID 11832759) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
PubChem CID11832759
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC=CC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C17H26O3/c1-4-8-15(2)13-6-5-9-17(19-11-12-20-17)16(13,3)10-7-14(15)18/h4,13H,1,5-12H2,2-3H3/t13-,15-,16-/m0/s1
InChIKeyWYUGBCPTNATHFP-BPUTZDHNSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The IUPAC name of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (CID 11832759) is (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The canonical SMILES for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is C=CC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CCCC21OCCO1.
What is the InChIKey of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The InChIKey is WYUGBCPTNATHFP-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-8-15(2)13-6-5-9-17(19-11-12-20-17)16(13,3)10-7-14(15)18/h4,13H,1,5-12H2,2-3H3/t13-,15-,16-/m0/s1.
What are the key properties of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one has a molecular weight of 278.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-prop-2-enylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 11832759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).