[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate

C29H32ClNO6 — CID 10951511

IUPAC[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate
SMILESC/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccncc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C29H32ClNO6/c1-17(7-6-8-18(2)23-15-24(33)29(4,5)37-23)9-10-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-11-13-31-14-12-20/h8-9,11-14,16,23,34H,6-7,10,15H2,1-5H3/b17-9+,18-8+/t23-/m0/s1
InChIKeyFWOCATQHQHHUIS-PAQJXKOCSA-N
MW526.03 g/mol
LogP6.13
Rot. Bonds9

About [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate

[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate (PubChem CID 10951511) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate
PubChem CID10951511
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Name[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate
SMILESC/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccncc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C29H32ClNO6/c1-17(7-6-8-18(2)23-15-24(33)29(4,5)37-23)9-10-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-11-13-31-14-12-20/h8-9,11-14,16,23,34H,6-7,10,15H2,1-5H3/b17-9+,18-8+/t23-/m0/s1
InChIKeyFWOCATQHQHHUIS-PAQJXKOCSA-N
XLogP6.13
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate?
The IUPAC name of [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate (CID 10951511) is [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate?
The canonical SMILES for [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate is C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1ccncc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1.
What is the InChIKey of [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate?
The InChIKey is FWOCATQHQHHUIS-PAQJXKOCSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-17(7-6-8-18(2)23-15-24(33)29(4,5)37-23)9-10-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-11-13-31-14-12-20/h8-9,11-14,16,23,34H,6-7,10,15H2,1-5H3/b17-9+,18-8+/t23-/m0/s1.
What are the key properties of [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate?
[2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate has a molecular weight of 526.03 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenyl] pyridine-4-carboxylate is sourced from PubChem (CID 10951511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).