(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one

C15H22O3 — CID 135020574

IUPAC(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
SMILESCC1C=C2CCCC3(OCCO3)[C@@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-11-10-12-4-3-6-15(17-8-9-18-15)14(12,2)7-5-13(11)16/h10-11H,3-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyBCOAKISBSWVKPF-IAXJKZSUSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds

About (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one

(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one (PubChem CID 135020574) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one.

Molecular Properties

Compound Name(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
PubChem CID135020574
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
SMILESCC1C=C2CCCC3(OCCO3)[C@@]2(C)CCC1=O
InChIInChI=1S/C15H22O3/c1-11-10-12-4-3-6-15(17-8-9-18-15)14(12,2)7-5-13(11)16/h10-11H,3-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyBCOAKISBSWVKPF-IAXJKZSUSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.85
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 (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one?
The IUPAC name of (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one (CID 135020574) is (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one.
What is the SMILES notation for (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one?
The canonical SMILES for (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one is CC1C=C2CCCC3(OCCO3)[C@@]2(C)CCC1=O.
What is the InChIKey of (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one?
The InChIKey is BCOAKISBSWVKPF-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-10-12-4-3-6-15(17-8-9-18-15)14(12,2)7-5-13(11)16/h10-11H,3-9H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one?
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one has a molecular weight of 250.34 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one is sourced from PubChem (CID 135020574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).