(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one

C17H26O4 — CID 135011213

IUPAC(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C=C[C@](C)(CCCOC3CCCCO3)[C@H]21
InChIInChI=1S/C17H26O4/c1-12-15-13(21-16(12)18)7-9-17(15,2)8-5-11-20-14-6-3-4-10-19-14/h7,9,12-15H,3-6,8,10-11H2,1-2H3/t12-,13-,14?,15-,17-/m0/s1
InChIKeyLDRXXYRMWWXRCI-ZKUJCTJHSA-N
MW294.39 g/mol
LogP3.06
Rot. Bonds5

About (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one

(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one (PubChem CID 135011213) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one
PubChem CID135011213
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C=C[C@](C)(CCCOC3CCCCO3)[C@H]21
InChIInChI=1S/C17H26O4/c1-12-15-13(21-16(12)18)7-9-17(15,2)8-5-11-20-14-6-3-4-10-19-14/h7,9,12-15H,3-6,8,10-11H2,1-2H3/t12-,13-,14?,15-,17-/m0/s1
InChIKeyLDRXXYRMWWXRCI-ZKUJCTJHSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
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CID 100761405
2-octacosoxyoxane
CID 11214102
1-[3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfinic acid
CID 71108385
(1S)-3-methyl-1-[4-[(2R)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol
CID 94037610
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436
2-(4,4-dimethylpentoxy)oxane
CID 59628221
3-[2-(oxan-2-yloxy)ethoxy]oxolan-2-one
CID 121451856
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(12-bromododecoxy)oxane
CID 11078592

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one (CID 135011213) is (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one is C[C@@H]1C(=O)O[C@H]2C=C[C@](C)(CCCOC3CCCCO3)[C@H]21.
What is the InChIKey of (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is LDRXXYRMWWXRCI-ZKUJCTJHSA-N. The full InChI is InChI=1S/C17H26O4/c1-12-15-13(21-16(12)18)7-9-17(15,2)8-5-11-20-14-6-3-4-10-19-14/h7,9,12-15H,3-6,8,10-11H2,1-2H3/t12-,13-,14?,15-,17-/m0/s1.
What are the key properties of (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one?
(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 294.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 135011213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).