(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

C17H26O3 — CID 125113752

IUPAC(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(OCCO3)[C@H](C)[C@H]2C1
InChIInChI=1S/C17H26O3/c1-11(2)13-9-14-12(3)17(19-7-8-20-17)6-5-16(14,4)15(18)10-13/h12-14H,1,5-10H2,2-4H3/t12-,13+,14-,16+/m1/s1
InChIKeyGNDDRHOXNPUXIX-CTASWTNQSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds1

About (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one

(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (PubChem CID 125113752) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.

Molecular Properties

Compound Name(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
PubChem CID125113752
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(OCCO3)[C@H](C)[C@H]2C1
InChIInChI=1S/C17H26O3/c1-11(2)13-9-14-12(3)17(19-7-8-20-17)6-5-16(14,4)15(18)10-13/h12-14H,1,5-10H2,2-4H3/t12-,13+,14-,16+/m1/s1
InChIKeyGNDDRHOXNPUXIX-CTASWTNQSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
CID 135194689
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830

Frequently Asked Questions

What is the IUPAC name of (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The IUPAC name of (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one (CID 125113752) is (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one.
What is the SMILES notation for (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The canonical SMILES for (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(OCCO3)[C@H](C)[C@H]2C1.
What is the InChIKey of (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
The InChIKey is GNDDRHOXNPUXIX-CTASWTNQSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)13-9-14-12(3)17(19-7-8-20-17)6-5-16(14,4)15(18)10-13/h12-14H,1,5-10H2,2-4H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one?
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one has a molecular weight of 278.39 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one is sourced from PubChem (CID 125113752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).