(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one

C6H10O7 — CID 175693945

IUPAC(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one
SMILESO=C1OC(O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(10)6(12)13-5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4+,5?/m1/s1
InChIKeyDJMZGFKDMNNTFE-WODNZJQCSA-N
MW194.14 g/mol
LogP-3.69
Rot. Bonds

About (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one

(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one (PubChem CID 175693945) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one
PubChem CID175693945
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one
SMILESO=C1OC(O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H10O7/c7-1-2(8)4(10)6(12)13-5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4+,5?/m1/s1
InChIKeyDJMZGFKDMNNTFE-WODNZJQCSA-N
XLogP-3.69
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(3R,6S,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 71317103
(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 123134521
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(3R,4S,5S,6R)-6-[deuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-one
CID 175929927
(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
[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
CID 6398616
cis-(2S,5R)-2,3,4,5,6-pentahydroxycyclohexan-1-one
CID 58392006
5-(bromomethyl)-3,4-dihydroxyoxolan-2-one
CID 75089328
(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298554

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one?
The IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one (CID 175693945) is (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one is O=C1OC(O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one?
The InChIKey is DJMZGFKDMNNTFE-WODNZJQCSA-N. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)4(10)6(12)13-5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4+,5?/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one?
(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one has a molecular weight of 194.14 g/mol, XLogP of -3.69, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one is sourced from PubChem (CID 175693945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).