(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C22H38O5 — CID 12966958

IUPAC(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-24H,2-10,13-15H2,1H3/b12-11+/t16-,17+,18+,19+,20-,21?,22?/m0/s1
InChIKeyHIYROCCEXXVQTF-BHSKYLNGSA-N
MW382.54 g/mol
LogP3.92
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 12966958) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID12966958
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-24H,2-10,13-15H2,1H3/b12-11+/t16-,17+,18+,19+,20-,21?,22?/m0/s1
InChIKeyHIYROCCEXXVQTF-BHSKYLNGSA-N
XLogP3.92
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 12966958) is (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is HIYROCCEXXVQTF-BHSKYLNGSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-9-16(26-22-10-7-8-13-25-22)11-12-17-18-14-21(24)27-20(18)15-19(17)23/h11-12,16-24H,2-10,13-15H2,1H3/b12-11+/t16-,17+,18+,19+,20-,21?,22?/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 382.54 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3S)-3-(oxan-2-yloxy)dec-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 12966958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).