(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

C13H18O3 — CID 53355321

IUPAC(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
SMILESO=C1CC[C@H]2CC/C=C\CC3(OCCO3)[C@H]12
InChIInChI=1S/C13H18O3/c14-11-6-5-10-4-2-1-3-7-13(12(10)11)15-8-9-16-13/h1,3,10,12H,2,4-9H2/b3-1-/t10-,12+/m1/s1
InChIKeyJSRUKXRFVYAUKK-FCIHQPMRSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

About (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

(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 (PubChem CID 53355321) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53355321
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(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
SMILESO=C1CC[C@H]2CC/C=C\CC3(OCCO3)[C@H]12
InChIInChI=1S/C13H18O3/c14-11-6-5-10-4-2-1-3-7-13(12(10)11)15-8-9-16-13/h1,3,10,12H,2,4-9H2/b3-1-/t10-,12+/m1/s1
InChIKeyJSRUKXRFVYAUKK-FCIHQPMRSA-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,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355430
(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,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
(2R)-2-(1,3-dioxolan-2-ylmethyl)-3-ethenylcyclopentan-1-one
CID 167022228
trans-(2R,3R)-2-(1,3-dioxolan-2-ylmethyl)-3-ethenylcyclopentan-1-one
CID 167022496
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@H]2CC/C=C\CC3(OCCO3)[C@H]12.
What is the InChIKey of (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?
The InChIKey is JSRUKXRFVYAUKK-FCIHQPMRSA-N. The full InChI is InChI=1S/C13H18O3/c14-11-6-5-10-4-2-1-3-7-13(12(10)11)15-8-9-16-13/h1,3,10,12H,2,4-9H2/b3-1-/t10-,12+/m1/s1.
What are the key properties of (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?
(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 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,6'Z,9'aR)-spiro[1,3-dioxolane-2,4'-2,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-3'-one is sourced from PubChem (CID 53355321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).