3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione

C6H7ClO7 — CID 142764315

IUPAC3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione
SMILESO=C1OC(=O)C(O)(Cl)C(O)C(O)C1O
InChIInChI=1S/C6H7ClO7/c7-6(13)3(10)1(8)2(9)4(11)14-5(6)12/h1-3,8-10,13H
InChIKeyRVRNCKGKQAVAMH-UHFFFAOYSA-N
MW226.57 g/mol
LogP-2.92
Rot. Bonds

About 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione

3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione (PubChem CID 142764315) has the molecular formula C6H7ClO7 and a molecular weight of 226.57 g/mol. Its IUPAC name is 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione.

Molecular Properties

Compound Name3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione
PubChem CID142764315
Molecular FormulaC6H7ClO7
Molecular Weight226.57 g/mol
Exact Mass225.99
IUPAC Name3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione
SMILESO=C1OC(=O)C(O)(Cl)C(O)C(O)C1O
InChIInChI=1S/C6H7ClO7/c7-6(13)3(10)1(8)2(9)4(11)14-5(6)12/h1-3,8-10,13H
InChIKeyRVRNCKGKQAVAMH-UHFFFAOYSA-N
XLogP-2.92
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.57
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
CID 175694437
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
carbonic acid;3,4-dihydroxyoxolane-2,5-dione
CID 158265836
3-chloro-3-hydroxyoxolane-2,5-dione
CID 91503730
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298554
(3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298555
(3R,4S,5R)-5-[(2R)-2,3-dihydroxy-1-oxothiiran-2-yl]-3,4-dihydroxyoxolan-2-one
CID 57039649
5-(2,3-dihydroxy-1-oxothiiran-2-yl)-3,4-dihydroxyoxolan-2-one
CID 56988199
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one
CID 175693945
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
CID 118468529

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione?
The IUPAC name of 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione (CID 142764315) is 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione.
What is the SMILES notation for 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione?
The canonical SMILES for 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione is O=C1OC(=O)C(O)(Cl)C(O)C(O)C1O.
What is the InChIKey of 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione?
The InChIKey is RVRNCKGKQAVAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO7/c7-6(13)3(10)1(8)2(9)4(11)14-5(6)12/h1-3,8-10,13H.
What are the key properties of 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione?
3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione has a molecular weight of 226.57 g/mol, XLogP of -2.92, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,4,5,6-tetrahydroxyoxepane-2,7-dione is sourced from PubChem (CID 142764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).