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

C14H20O3 — CID 11806631

IUPAC(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one
SMILESC[C@]12C/C=C\CCC(=O)[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-13-7-4-2-3-5-12(15)11(13)6-8-14(13)16-9-10-17-14/h2,4,11H,3,5-10H2,1H3/b4-2-/t11-,13-/m0/s1
InChIKeyXYOJVEOOHUKMLW-SQKDYNKASA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

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

(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one (PubChem CID 11806631) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one.

Molecular Properties

Compound Name(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one
PubChem CID11806631
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one
SMILESC[C@]12C/C=C\CCC(=O)[C@@H]1CCC21OCCO1
InChIInChI=1S/C14H20O3/c1-13-7-4-2-3-5-12(15)11(13)6-8-14(13)16-9-10-17-14/h2,4,11H,3,5-10H2,1H3/b4-2-/t11-,13-/m0/s1
InChIKeyXYOJVEOOHUKMLW-SQKDYNKASA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one?
The IUPAC name of (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one (CID 11806631) is (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one.
What is the SMILES notation for (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one?
The canonical SMILES for (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one is C[C@]12C/C=C\CCC(=O)[C@@H]1CCC21OCCO1.
What is the InChIKey of (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one?
The InChIKey is XYOJVEOOHUKMLW-SQKDYNKASA-N. The full InChI is InChI=1S/C14H20O3/c1-13-7-4-2-3-5-12(15)11(13)6-8-14(13)16-9-10-17-14/h2,4,11H,3,5-10H2,1H3/b4-2-/t11-,13-/m0/s1.
What are the key properties of (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one?
(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one is sourced from PubChem (CID 11806631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).