(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol

C6H10O7 — CID 172914148

IUPAC(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol
SMILESOC[C@]12OO[C@H]1[C@H](O)[C@](O)(CO)O2
InChIInChI=1S/C6H10O7/c7-1-5(10)3(9)4-6(2-8,12-5)13-11-4/h3-4,7-10H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyLUGALBPELIPCAL-BXKVDMCESA-N
MW194.14 g/mol
LogP-2.92
Rot. Bonds2

About (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol

(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol (PubChem CID 172914148) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol.

Molecular Properties

Compound Name(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol
PubChem CID172914148
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol
SMILESOC[C@]12OO[C@H]1[C@H](O)[C@](O)(CO)O2
InChIInChI=1S/C6H10O7/c7-1-5(10)3(9)4-6(2-8,12-5)13-11-4/h3-4,7-10H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyLUGALBPELIPCAL-BXKVDMCESA-N
XLogP-2.92
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4S)-2-(hydroxymethyl)oxane-2,3,4,5,5-pentol
CID 130771848
(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
CID 142629034
(3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-one
CID 131122985
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2S,3S,4R,5S)-6-amino-6-benzyl-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141389802
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,4R,5R)-3-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 131156074
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(5S,7S)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
CID 89359599
(5S,7R)-1-(hydroxymethyl)-3,3-dimethyl-2,6-dioxabicyclo[3.1.1]heptane-4,7-diol
CID 89359561
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol?
The IUPAC name of (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol (CID 172914148) is (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol.
What is the SMILES notation for (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol?
The canonical SMILES for (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol is OC[C@]12OO[C@H]1[C@H](O)[C@](O)(CO)O2.
What is the InChIKey of (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol?
The InChIKey is LUGALBPELIPCAL-BXKVDMCESA-N. The full InChI is InChI=1S/C6H10O7/c7-1-5(10)3(9)4-6(2-8,12-5)13-11-4/h3-4,7-10H,1-2H2/t3-,4-,5-,6-/m0/s1.
What are the key properties of (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol?
(1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol has a molecular weight of 194.14 g/mol, XLogP of -2.92, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S)-1,3-bis(hydroxymethyl)-2,6,7-trioxabicyclo[3.2.0]heptane-3,4-diol is sourced from PubChem (CID 172914148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).