(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid

C14H22O6S2 — CID 126649483

IUPAC(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid
SMILESO=C(O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)O
InChIInChI=1S/C14H22O6S2/c15-11(9-13(17)18)5-1-3-7-21-22-8-4-2-6-12(16)10-14(19)20/h1-2,5-6,11-12,15-16H,3-4,7-10H2,(H,17,18)(H,19,20)/b5-1+,6-2+
InChIKeyYDQPNULSNGANTG-IJIVKGSJSA-N
MW350.46 g/mol
LogP1.93
Rot. Bonds13

About (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid

(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid (PubChem CID 126649483) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid.

Molecular Properties

Compound Name(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid
PubChem CID126649483
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid
SMILESO=C(O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)O
InChIInChI=1S/C14H22O6S2/c15-11(9-13(17)18)5-1-3-7-21-22-8-4-2-6-12(16)10-14(19)20/h1-2,5-6,11-12,15-16H,3-4,7-10H2,(H,17,18)(H,19,20)/b5-1+,6-2+
InChIKeyYDQPNULSNGANTG-IJIVKGSJSA-N
XLogP1.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid?
The IUPAC name of (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid (CID 126649483) is (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid.
What is the SMILES notation for (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid?
The canonical SMILES for (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid is O=C(O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)O.
What is the InChIKey of (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid?
The InChIKey is YDQPNULSNGANTG-IJIVKGSJSA-N. The full InChI is InChI=1S/C14H22O6S2/c15-11(9-13(17)18)5-1-3-7-21-22-8-4-2-6-12(16)10-14(19)20/h1-2,5-6,11-12,15-16H,3-4,7-10H2,(H,17,18)(H,19,20)/b5-1+,6-2+.
What are the key properties of (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid?
(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid has a molecular weight of 350.46 g/mol, XLogP of 1.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid is sourced from PubChem (CID 126649483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).