(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid

C13H22O6 — CID 86289770

IUPAC(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1
InChIKeyPECXANWMSPKDGB-XROMHLQASA-N
MW274.31 g/mol
LogP0.67
Rot. Bonds7

About (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid

(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid (PubChem CID 86289770) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
PubChem CID86289770
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
SMILESC[C@@H]1O[C@@H](OCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1
InChIKeyPECXANWMSPKDGB-XROMHLQASA-N
XLogP0.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The IUPAC name of (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid (CID 86289770) is (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid.
What is the SMILES notation for (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The canonical SMILES for (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid is C[C@@H]1O[C@@H](OCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid?
The InChIKey is PECXANWMSPKDGB-XROMHLQASA-N. The full InChI is InChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1.
What are the key properties of (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid?
(E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid has a molecular weight of 274.31 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid is sourced from PubChem (CID 86289770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).