(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol

C7H14O5 — CID 163289126

IUPAC(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol
SMILESOCC1CC(O)[C@@H](O)CC(O)O1
InChIInChI=1S/C7H14O5/c8-3-4-1-5(9)6(10)2-7(11)12-4/h4-11H,1-3H2/t4?,5?,6-,7?/m0/s1
InChIKeyVCWBWRNENYGRNK-NDTYDCLXSA-N
MW178.18 g/mol
LogP-1.80
Rot. Bonds1

About (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol

(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol (PubChem CID 163289126) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol.

Molecular Properties

Compound Name(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol
PubChem CID163289126
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol
SMILESOCC1CC(O)[C@@H](O)CC(O)O1
InChIInChI=1S/C7H14O5/c8-3-4-1-5(9)6(10)2-7(11)12-4/h4-11H,1-3H2/t4?,5?,6-,7?/m0/s1
InChIKeyVCWBWRNENYGRNK-NDTYDCLXSA-N
XLogP-1.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol?
The IUPAC name of (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol (CID 163289126) is (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol.
What is the SMILES notation for (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol?
The canonical SMILES for (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol is OCC1CC(O)[C@@H](O)CC(O)O1.
What is the InChIKey of (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol?
The InChIKey is VCWBWRNENYGRNK-NDTYDCLXSA-N. The full InChI is InChI=1S/C7H14O5/c8-3-4-1-5(9)6(10)2-7(11)12-4/h4-11H,1-3H2/t4?,5?,6-,7?/m0/s1.
What are the key properties of (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol?
(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol has a molecular weight of 178.18 g/mol, XLogP of -1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(hydroxymethyl)oxepane-2,4,5-triol is sourced from PubChem (CID 163289126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).