2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid

C16H31NO9 — CID 161355505

IUPAC2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid
SMILESCC1COC(C(O)CO)C1O.CC1OC(CO)C(O)C(O)C1C.N=C=O
InChIInChI=1S/C8H16O4.C7H14O4.CHNO/c1-4-5(2)12-6(3-9)8(11)7(4)10;1-4-3-11-7(6(4)10)5(9)2-8;2-1-3/h4-11H,3H2,1-2H3;4-10H,2-3H2,1H3;2H
InChIKeyVOMJFBZGNMSNFP-UHFFFAOYSA-N
MW381.42 g/mol
LogP-2.24
Rot. Bonds3

About 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid

2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid (PubChem CID 161355505) has the molecular formula C16H31NO9 and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid
PubChem CID161355505
Molecular FormulaC16H31NO9
Molecular Weight381.42 g/mol
Exact Mass381.20
IUPAC Name2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid
SMILESCC1COC(C(O)CO)C1O.CC1OC(CO)C(O)C(O)C1C.N=C=O
InChIInChI=1S/C8H16O4.C7H14O4.CHNO/c1-4-5(2)12-6(3-9)8(11)7(4)10;1-4-3-11-7(6(4)10)5(9)2-8;2-1-3/h4-11H,3H2,1-2H3;4-10H,2-3H2,1H3;2H
InChIKeyVOMJFBZGNMSNFP-UHFFFAOYSA-N
XLogP-2.24
TPSA180.76 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid?
The IUPAC name of 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid (CID 161355505) is 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid?
The canonical SMILES for 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid is CC1COC(C(O)CO)C1O.CC1OC(CO)C(O)C(O)C1C.N=C=O.
What is the InChIKey of 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid?
The InChIKey is VOMJFBZGNMSNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C7H14O4.CHNO/c1-4-5(2)12-6(3-9)8(11)7(4)10;1-4-3-11-7(6(4)10)5(9)2-8;2-1-3/h4-11H,3H2,1-2H3;4-10H,2-3H2,1H3;2H.
What are the key properties of 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid?
2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid has a molecular weight of 381.42 g/mol, XLogP of -2.24, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol;1-(3-hydroxy-4-methyloxolan-2-yl)ethane-1,2-diol;isocyanic acid is sourced from PubChem (CID 161355505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).