[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate

C10H13ClO8 — CID 25269359

IUPAC[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate
SMILESCO[C@H]1O[C@H](CCl)[C@@H](OC=O)[C@H](OC=O)[C@@H]1OC=O
InChIInChI=1S/C10H13ClO8/c1-15-10-9(18-5-14)8(17-4-13)7(16-3-12)6(2-11)19-10/h3-10H,2H2,1H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyUOGBASOOQKLQJM-ZJDVBMNYSA-N
MW296.66 g/mol
LogP-0.78
Rot. Bonds8

About [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate

[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate (PubChem CID 25269359) has the molecular formula C10H13ClO8 and a molecular weight of 296.66 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate
PubChem CID25269359
Molecular FormulaC10H13ClO8
Molecular Weight296.66 g/mol
Exact Mass296.03
IUPAC Name[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate
SMILESCO[C@H]1O[C@H](CCl)[C@@H](OC=O)[C@H](OC=O)[C@@H]1OC=O
InChIInChI=1S/C10H13ClO8/c1-15-10-9(18-5-14)8(17-4-13)7(16-3-12)6(2-11)19-10/h3-10H,2H2,1H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyUOGBASOOQKLQJM-ZJDVBMNYSA-N
XLogP-0.78
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.66
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate?
The IUPAC name of [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate (CID 25269359) is [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate is CO[C@H]1O[C@H](CCl)[C@@H](OC=O)[C@H](OC=O)[C@@H]1OC=O.
What is the InChIKey of [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate?
The InChIKey is UOGBASOOQKLQJM-ZJDVBMNYSA-N. The full InChI is InChI=1S/C10H13ClO8/c1-15-10-9(18-5-14)8(17-4-13)7(16-3-12)6(2-11)19-10/h3-10H,2H2,1H3/t6-,7-,8+,9+,10+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate?
[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate has a molecular weight of 296.66 g/mol, XLogP of -0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate is sourced from PubChem (CID 25269359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).