(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol

C12H18O3 — CID 11287278

IUPAC(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol
SMILESC=CCCO[C@@H]1OCC[C@H]2C[C@@H](O)C=C21
InChIInChI=1S/C12H18O3/c1-2-3-5-14-12-11-8-10(13)7-9(11)4-6-15-12/h2,8-10,12-13H,1,3-7H2/t9-,10+,12+/m0/s1
InChIKeyQXZJSKCIFVOWJJ-HOSYDEDBSA-N
MW210.27 g/mol
LogP1.63
Rot. Bonds4

About (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol

(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol (PubChem CID 11287278) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol.

Molecular Properties

Compound Name(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol
PubChem CID11287278
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol
SMILESC=CCCO[C@@H]1OCC[C@H]2C[C@@H](O)C=C21
InChIInChI=1S/C12H18O3/c1-2-3-5-14-12-11-8-10(13)7-9(11)4-6-15-12/h2,8-10,12-13H,1,3-7H2/t9-,10+,12+/m0/s1
InChIKeyQXZJSKCIFVOWJJ-HOSYDEDBSA-N
XLogP1.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol?
The IUPAC name of (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol (CID 11287278) is (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol.
What is the SMILES notation for (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol?
The canonical SMILES for (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol is C=CCCO[C@@H]1OCC[C@H]2C[C@@H](O)C=C21.
What is the InChIKey of (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol?
The InChIKey is QXZJSKCIFVOWJJ-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-5-14-12-11-8-10(13)7-9(11)4-6-15-12/h2,8-10,12-13H,1,3-7H2/t9-,10+,12+/m0/s1.
What are the key properties of (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol?
(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol has a molecular weight of 210.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol is sourced from PubChem (CID 11287278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).