(3S,5S)-5-hydroxyoxepane-3-carboxylic acid

C7H12O4 — CID 68653290

IUPAC(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC[C@@H](O)C1
InChIInChI=1S/C7H12O4/c8-6-1-2-11-4-5(3-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyBMBVISGMZCJUHR-NTSWFWBYSA-N
MW160.17 g/mol
LogP-0.14
Rot. Bonds1

About (3S,5S)-5-hydroxyoxepane-3-carboxylic acid

(3S,5S)-5-hydroxyoxepane-3-carboxylic acid (PubChem CID 68653290) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S,5S)-5-hydroxyoxepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
PubChem CID68653290
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCC[C@@H](O)C1
InChIInChI=1S/C7H12O4/c8-6-1-2-11-4-5(3-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m0/s1
InChIKeyBMBVISGMZCJUHR-NTSWFWBYSA-N
XLogP-0.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-5-hydroxyoxane-3-carboxylic acid
CID 68653500
(3R,5R)-5-hydroxyoxane-3-carboxylic acid
CID 68653499
(3R)-oxane-3-carboxylic acid
CID 42554318
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159784262
ethane;oxepane-3,5-diol
CID 176685419
6-fluorooxepan-4-ol
CID 176685604
(3R)-oxolan-3-ol;hydrochloride
CID 101043602
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
ethane;(3R)-oxolan-3-ol
CID 145226146
(3S)-oxolane-3-carboxamide
CID 67048684
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 83817432
3-(oxolan-3-ylamino)cyclohexane-1-carboxylic acid
CID 63564342

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-hydroxyoxepane-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-hydroxyoxepane-3-carboxylic acid (CID 68653290) is (3S,5S)-5-hydroxyoxepane-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-hydroxyoxepane-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-hydroxyoxepane-3-carboxylic acid is O=C(O)[C@@H]1COCC[C@@H](O)C1.
What is the InChIKey of (3S,5S)-5-hydroxyoxepane-3-carboxylic acid?
The InChIKey is BMBVISGMZCJUHR-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12O4/c8-6-1-2-11-4-5(3-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m0/s1.
What are the key properties of (3S,5S)-5-hydroxyoxepane-3-carboxylic acid?
(3S,5S)-5-hydroxyoxepane-3-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-hydroxyoxepane-3-carboxylic acid is sourced from PubChem (CID 68653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).