(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C15H24O4 — CID 139583210

IUPAC(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyNAWANLRIOOESSK-UMSGYPCISA-N
MW268.35 g/mol
LogP2.84
Rot. Bonds7

About (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 139583210) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID139583210
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyNAWANLRIOOESSK-UMSGYPCISA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 139583210) is (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is CCCCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)[C@@H](C)[C@H]12.
What is the InChIKey of (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is NAWANLRIOOESSK-UMSGYPCISA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 268.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,6aR)-3-methyl-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 139583210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).