4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]

C14H22O2 — CID 66926269

IUPAC4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]
SMILESCC1OC2(C=CCCC2)OC2CCCCC12
InChIInChI=1S/C14H22O2/c1-11-12-7-3-4-8-13(12)16-14(15-11)9-5-2-6-10-14/h5,9,11-13H,2-4,6-8,10H2,1H3
InChIKeyVXIRIBVZZZRYJB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.42
Rot. Bonds

About 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]

4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene] (PubChem CID 66926269) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene].

Molecular Properties

Compound Name4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]
PubChem CID66926269
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]
SMILESCC1OC2(C=CCCC2)OC2CCCCC12
InChIInChI=1S/C14H22O2/c1-11-12-7-3-4-8-13(12)16-14(15-11)9-5-2-6-10-14/h5,9,11-13H,2-4,6-8,10H2,1H3
InChIKeyVXIRIBVZZZRYJB-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]?
The IUPAC name of 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene] (CID 66926269) is 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene].
What is the SMILES notation for 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]?
The canonical SMILES for 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene] is CC1OC2(C=CCCC2)OC2CCCCC12.
What is the InChIKey of 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]?
The InChIKey is VXIRIBVZZZRYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-12-7-3-4-8-13(12)16-14(15-11)9-5-2-6-10-14/h5,9,11-13H,2-4,6-8,10H2,1H3.
What are the key properties of 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene]?
4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene] has a molecular weight of 222.33 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylspiro[4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine-2,3'-cyclohexene] is sourced from PubChem (CID 66926269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).