CID 58545377

C7H12O4 — CID 58545377

IUPAC—
SMILES[CH]C1O[C@@H](C)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-3-5(8)7(10)6(9)4(2)11-3/h1,3-10H,2H3/t3?,4-,5-,6?,7-/m0/s1
InChIKeyPONJAHKMZMLSSM-VBBXJRDUSA-N
MW160.17 g/mol
LogP-1.43
Rot. Bonds

About CID 58545377

CID 58545377 (PubChem CID 58545377) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol.

Molecular Properties

Compound NameCID 58545377
PubChem CID58545377
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name—
SMILES[CH]C1O[C@@H](C)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O4/c1-3-5(8)7(10)6(9)4(2)11-3/h1,3-10H,2H3/t3?,4-,5-,6?,7-/m0/s1
InChIKeyPONJAHKMZMLSSM-VBBXJRDUSA-N
XLogP-1.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(2S,3R,4S,5S,6R)-2-amino-6-methyloxane-3,4,5-triol
CID 70182320
2-amino-6-methyloxane-3,4,5-triol
CID 4218932
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
CID 171369816
CID 171369816
(3S,4R,5R)-6-methyloxane-2,3,4,5-tetrol
CID 59897521
(3R,4R,5R,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 90472741
(3R,4R,5R,6R)-6-methyloxane-2,3,4,5-tetrol;hydrate
CID 135391148
(3R)-5-methyloxolane-2,3,4-triol
CID 59335588
(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
CID 22815166
(2R,3R,4S,5R,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
CID 56635069

Frequently Asked Questions

What is the IUPAC name of CID 58545377?
The IUPAC name of CID 58545377 (CID 58545377) is not available.
What is the SMILES notation for CID 58545377?
The canonical SMILES for CID 58545377 is [CH]C1O[C@@H](C)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 58545377?
The InChIKey is PONJAHKMZMLSSM-VBBXJRDUSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5(8)7(10)6(9)4(2)11-3/h1,3-10H,2H3/t3?,4-,5-,6?,7-/m0/s1.
What are the key properties of CID 58545377?
CID 58545377 has a molecular weight of 160.17 g/mol, XLogP of -1.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58545377 is sourced from PubChem (CID 58545377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).