6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid

C28H36O6S2 — CID 59984680

IUPAC6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C28H36O6S2/c1-27(2,25(31)32)13-7-5-9-21-15-19(29)17-23(35-21)11-12-24-18-20(30)16-22(36-24)10-6-8-14-28(3,4)26(33)34/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,31,32)(H,33,34)/b12-11-
InChIKeyNBUSFOXULHKQHQ-QXMHVHEDSA-N
MW532.72 g/mol
LogP6.35
Rot. Bonds14

About 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid

6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 59984680) has the molecular formula C28H36O6S2 and a molecular weight of 532.72 g/mol. Its IUPAC name is 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
PubChem CID59984680
Molecular FormulaC28H36O6S2
Molecular Weight532.72 g/mol
Exact Mass532.20
IUPAC Name6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C28H36O6S2/c1-27(2,25(31)32)13-7-5-9-21-15-19(29)17-23(35-21)11-12-24-18-20(30)16-22(36-24)10-6-8-14-28(3,4)26(33)34/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,31,32)(H,33,34)/b12-11-
InChIKeyNBUSFOXULHKQHQ-QXMHVHEDSA-N
XLogP6.35
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid (CID 59984680) is 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCCC(C)(C)C(=O)O)s2)s1)C(=O)O.
What is the InChIKey of 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is NBUSFOXULHKQHQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H36O6S2/c1-27(2,25(31)32)13-7-5-9-21-15-19(29)17-23(35-21)11-12-24-18-20(30)16-22(36-24)10-6-8-14-28(3,4)26(33)34/h11-12,15-18H,5-10,13-14H2,1-4H3,(H,31,32)(H,33,34)/b12-11-.
What are the key properties of 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid?
6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 532.72 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-2-[6-(5-carboxy-5-methylhexyl)-4-oxothiopyran-2-yl]ethenyl]-4-oxothiopyran-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 59984680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).