[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-3-carboxylate

C29H32ClNO6 — CID 11049679

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-3-carboxylate
SMILESC/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1cccnc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C29H32ClNO6/c1-17(8-6-9-18(2)23-14-24(33)29(4,5)37-23)11-12-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-10-7-13-31-15-20/h7,9-11,13,15-16,23,34H,6,8,12,14H2,1-5H3/b17-11+,18-9+/t23-/m0/s1
InChIKeyVQCKHSZNJLBZBI-VTUKNJOGSA-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-3-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-3-carboxylate (PubChem CID 11049679) 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-3-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-3-carboxylate
PubChem CID11049679
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-3-carboxylate
SMILESC/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1cccnc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIInChI=1S/C29H32ClNO6/c1-17(8-6-9-18(2)23-14-24(33)29(4,5)37-23)11-12-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-10-7-13-31-15-20/h7,9-11,13,15-16,23,34H,6,8,12,14H2,1-5H3/b17-11+,18-9+/t23-/m0/s1
InChIKeyVQCKHSZNJLBZBI-VTUKNJOGSA-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-3-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-3-carboxylate (CID 11049679) 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-3-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-3-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-3-carboxylate is C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)c1cccnc1)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-3-carboxylate?
The InChIKey is VQCKHSZNJLBZBI-VTUKNJOGSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-17(8-6-9-18(2)23-14-24(33)29(4,5)37-23)11-12-21-26(34)22(16-32)19(3)25(30)27(21)36-28(35)20-10-7-13-31-15-20/h7,9-11,13,15-16,23,34H,6,8,12,14H2,1-5H3/b17-11+,18-9+/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-3-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-3-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-3-carboxylate is sourced from PubChem (CID 11049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).