(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate

C7H12N2O4 — CID 123178432

IUPAC(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate
SMILES[H]/N=C(\N)OC1COC2C(O)COC12
InChIInChI=1S/C7H12N2O4/c8-7(9)13-4-2-12-5-3(10)1-11-6(4)5/h3-6,10H,1-2H2,(H3,8,9)
InChIKeyZDCDWDQGRVYCMZ-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.58
Rot. Bonds1

About (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate

(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate (PubChem CID 123178432) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate.

Molecular Properties

Compound Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate
PubChem CID123178432
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate
SMILES[H]/N=C(\N)OC1COC2C(O)COC12
InChIInChI=1S/C7H12N2O4/c8-7(9)13-4-2-12-5-3(10)1-11-6(4)5/h3-6,10H,1-2H2,(H3,8,9)
InChIKeyZDCDWDQGRVYCMZ-UHFFFAOYSA-N
XLogP-1.58
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate?
The IUPAC name of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate (CID 123178432) is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate.
What is the SMILES notation for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate?
The canonical SMILES for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate is [H]/N=C(\N)OC1COC2C(O)COC12.
What is the InChIKey of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate?
The InChIKey is ZDCDWDQGRVYCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c8-7(9)13-4-2-12-5-3(10)1-11-6(4)5/h3-6,10H,1-2H2,(H3,8,9).
What are the key properties of (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate?
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate has a molecular weight of 188.18 g/mol, XLogP of -1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) carbamimidate is sourced from PubChem (CID 123178432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).