(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol

C14H23NO5 — CID 88555854

IUPAC(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C14H23NO5/c1-9(15-2)5-10-3-4-13-14(8-17,20-10)6-12(19-13)11(18)7-16/h9-13,16-18H,3-8H2,1H3/t9-,10?,11-,12-,13+,14-/m1/s1
InChIKeyKMCHKTLVOAUMKD-JPMLEIIKSA-N
MW285.34 g/mol
LogP0.11
Rot. Bonds5

About (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol

(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol (PubChem CID 88555854) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
PubChem CID88555854
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
SMILES[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1
InChIInChI=1S/C14H23NO5/c1-9(15-2)5-10-3-4-13-14(8-17,20-10)6-12(19-13)11(18)7-16/h9-13,16-18H,3-8H2,1H3/t9-,10?,11-,12-,13+,14-/m1/s1
InChIKeyKMCHKTLVOAUMKD-JPMLEIIKSA-N
XLogP0.11
TPSA83.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol (CID 88555854) is (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol is [C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H]([C@H](O)CO)C[C@]2(CO)O1.
What is the InChIKey of (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
The InChIKey is KMCHKTLVOAUMKD-JPMLEIIKSA-N. The full InChI is InChI=1S/C14H23NO5/c1-9(15-2)5-10-3-4-13-14(8-17,20-10)6-12(19-13)11(18)7-16/h9-13,16-18H,3-8H2,1H3/t9-,10?,11-,12-,13+,14-/m1/s1.
What are the key properties of (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol?
(1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol has a molecular weight of 285.34 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3aR,7aS)-3a-(hydroxymethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol is sourced from PubChem (CID 88555854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).