[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol

C15H23NO3 — CID 88555846

IUPAC[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](/C=C/C)C[C@]2(CO)O1
InChIInChI=1S/C15H23NO3/c1-4-5-13-9-15(10-17)14(18-13)7-6-12(19-15)8-11(2)16-3/h4-5,11-14,17H,6-10H2,1-2H3/b5-4+/t11-,12?,13+,14+,15-/m1/s1
InChIKeyQQHJUMMHOZKTPT-DSQHUOBTSA-N
MW265.35 g/mol
LogP2.33
Rot. Bonds4

About [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol

[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol (PubChem CID 88555846) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol.

Molecular Properties

Compound Name[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
PubChem CID88555846
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](/C=C/C)C[C@]2(CO)O1
InChIInChI=1S/C15H23NO3/c1-4-5-13-9-15(10-17)14(18-13)7-6-12(19-15)8-11(2)16-3/h4-5,11-14,17H,6-10H2,1-2H3/b5-4+/t11-,12?,13+,14+,15-/m1/s1
InChIKeyQQHJUMMHOZKTPT-DSQHUOBTSA-N
XLogP2.33
TPSA43.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The IUPAC name of [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol (CID 88555846) is [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol.
What is the SMILES notation for [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The canonical SMILES for [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol is [C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](/C=C/C)C[C@]2(CO)O1.
What is the InChIKey of [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The InChIKey is QQHJUMMHOZKTPT-DSQHUOBTSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-5-13-9-15(10-17)14(18-13)7-6-12(19-15)8-11(2)16-3/h4-5,11-14,17H,6-10H2,1-2H3/b5-4+/t11-,12?,13+,14+,15-/m1/s1.
What are the key properties of [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol has a molecular weight of 265.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol is sourced from PubChem (CID 88555846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).