2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one

C15H22O2 — CID 70008810

IUPAC2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one
SMILESCC1OC2CCC=CCCC=CCCC2C1=O
InChIInChI=1S/C15H22O2/c1-12-15(16)13-10-8-6-4-2-3-5-7-9-11-14(13)17-12/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyGOTCEFAKKPOHPO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds

About 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one

2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one (PubChem CID 70008810) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one.

Molecular Properties

Compound Name2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one
PubChem CID70008810
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one
SMILESCC1OC2CCC=CCCC=CCCC2C1=O
InChIInChI=1S/C15H22O2/c1-12-15(16)13-10-8-6-4-2-3-5-7-9-11-14(13)17-12/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyGOTCEFAKKPOHPO-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
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 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one?
The IUPAC name of 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one (CID 70008810) is 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one.
What is the SMILES notation for 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one?
The canonical SMILES for 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one is CC1OC2CCC=CCCC=CCCC2C1=O.
What is the InChIKey of 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one?
The InChIKey is GOTCEFAKKPOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-15(16)13-10-8-6-4-2-3-5-7-9-11-14(13)17-12/h4-7,12-14H,2-3,8-11H2,1H3.
What are the key properties of 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one?
2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[b]furan-3-one is sourced from PubChem (CID 70008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).