(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one

C13H18O3 — CID 53355430

IUPAC(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
SMILESCC1=CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1
InChIInChI=1S/C13H18O3/c1-9-4-5-13(15-6-7-16-13)12-10(8-9)2-3-11(12)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-/m0/s1
InChIKeyNYZJAXMPEGOHGO-JQWIXIFHSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

About (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one

(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one (PubChem CID 53355430) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one.

Molecular Properties

Compound Name(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
PubChem CID53355430
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
SMILESCC1=CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1
InChIInChI=1S/C13H18O3/c1-9-4-5-13(15-6-7-16-13)12-10(8-9)2-3-11(12)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-/m0/s1
InChIKeyNYZJAXMPEGOHGO-JQWIXIFHSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355429
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-prop-2-enylcyclopentan-1-one
CID 101790300
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-(2-methylprop-2-enyl)cyclopentan-1-one
CID 101790301
(3'aS,6'Z,9'aR)-spiro[1,3-dioxolane-2,4'-2,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-3'-one
CID 53355321
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
(3aR,8aR)-2-methoxy-4,8a-dimethyl-3,3a,6,8-tetrahydro-2H-cyclohepta[b]furan-7-one
CID 153251266
trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one
CID 53355319
(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one
CID 101394027
trans-(2S,3R)-3-but-3-enyl-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]cyclopentan-1-one
CID 101790299
trans-(2S,3S)-3-(2-methylprop-2-enyl)-2-(2-pent-4-enyl-1,3-dioxolan-2-yl)cyclopentan-1-one
CID 101790303

Frequently Asked Questions

What is the IUPAC name of (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one?
The IUPAC name of (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one (CID 53355430) is (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one.
What is the SMILES notation for (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one?
The canonical SMILES for (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one is CC1=CCC2(OCCO2)[C@@H]2C(=O)CC[C@H]2C1.
What is the InChIKey of (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one?
The InChIKey is NYZJAXMPEGOHGO-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-5-13(15-6-7-16-13)12-10(8-9)2-3-11(12)14/h4,10,12H,2-3,5-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one?
(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one is sourced from PubChem (CID 53355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).