(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]

C14H22O2 — CID 10977046

IUPAC(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
SMILESC[C@]12C/C=C\CCC[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H22O2/c1-13-8-5-3-2-4-6-12(13)7-9-14(13)15-10-11-16-14/h3,5,12H,2,4,6-11H2,1H3/b5-3-/t12-,13+/m1/s1
InChIKeyCBZJRQKMDMECRT-NZTAEXDXSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds

About (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]

(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] (PubChem CID 10977046) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene].

Molecular Properties

Compound Name(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
PubChem CID10977046
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
SMILESC[C@]12C/C=C\CCC[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H22O2/c1-13-8-5-3-2-4-6-12(13)7-9-14(13)15-10-11-16-14/h3,5,12H,2,4,6-11H2,1H3/b5-3-/t12-,13+/m1/s1
InChIKeyCBZJRQKMDMECRT-NZTAEXDXSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]?
The IUPAC name of (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] (CID 10977046) is (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene].
What is the SMILES notation for (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]?
The canonical SMILES for (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] is C[C@]12C/C=C\CCC[C@@H]1CCC21OCCO1.
What is the InChIKey of (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]?
The InChIKey is CBZJRQKMDMECRT-NZTAEXDXSA-N. The full InChI is InChI=1S/C14H22O2/c1-13-8-5-3-2-4-6-12(13)7-9-14(13)15-10-11-16-14/h3,5,12H,2,4,6-11H2,1H3/b5-3-/t12-,13+/m1/s1.
What are the key properties of (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]?
(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] has a molecular weight of 222.33 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene] is sourced from PubChem (CID 10977046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).