[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid

C9H15NO7 — CID 118511002

IUPAC[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15NO7/c1-10(8(14)15)4-5(12)6(13)9(2-11)3-16-7(4)17-9/h4-7,11-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
InChIKeyVCFMAWAMBHVITC-LVAAGULDSA-N
MW249.22 g/mol
LogP-2.20
Rot. Bonds2

About [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid

[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid (PubChem CID 118511002) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid
PubChem CID118511002
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15NO7/c1-10(8(14)15)4-5(12)6(13)9(2-11)3-16-7(4)17-9/h4-7,11-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6-,7+,9+/m1/s1
InChIKeyVCFMAWAMBHVITC-LVAAGULDSA-N
XLogP-2.20
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid?
The IUPAC name of [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid (CID 118511002) is [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid.
What is the SMILES notation for [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid?
The canonical SMILES for [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid?
The InChIKey is VCFMAWAMBHVITC-LVAAGULDSA-N. The full InChI is InChI=1S/C9H15NO7/c1-10(8(14)15)4-5(12)6(13)9(2-11)3-16-7(4)17-9/h4-7,11-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6-,7+,9+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid?
[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid has a molecular weight of 249.22 g/mol, XLogP of -2.20, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-methylcarbamic acid is sourced from PubChem (CID 118511002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).