(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C16H28O4 — CID 22806988

IUPAC(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC/C(O)=C\C[C@H]1[C@@H]2C[C@@H](OC)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-11(17)7-8-12-13-9-16(19-2)20-15(13)10-14(12)18/h7,12-18H,3-6,8-10H2,1-2H3/b11-7+/t12-,13-,14-,15+,16-/m0/s1
InChIKeyHVMWSRDEINNSMM-QCBAUNLHSA-N
MW284.40 g/mol
LogP3.16
Rot. Bonds7

About (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 22806988) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID22806988
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESCCCCC/C(O)=C\C[C@H]1[C@@H]2C[C@@H](OC)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C16H28O4/c1-3-4-5-6-11(17)7-8-12-13-9-16(19-2)20-15(13)10-14(12)18/h7,12-18H,3-6,8-10H2,1-2H3/b11-7+/t12-,13-,14-,15+,16-/m0/s1
InChIKeyHVMWSRDEINNSMM-QCBAUNLHSA-N
XLogP3.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 22806988) is (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is CCCCC/C(O)=C\C[C@H]1[C@@H]2C[C@@H](OC)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is HVMWSRDEINNSMM-QCBAUNLHSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-4-5-6-11(17)7-8-12-13-9-16(19-2)20-15(13)10-14(12)18/h7,12-18H,3-6,8-10H2,1-2H3/b11-7+/t12-,13-,14-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 284.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5S,6aR)-4-[(E)-3-hydroxyoct-2-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 22806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).