5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde

C25H35ClO4 — CID 130205545

IUPAC5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC[C@](C)(O)[C@@H]1C
InChIInChI=1S/C25H35ClO4/c1-15(10-12-24(5)16(2)11-13-25(6,29)18(24)4)8-9-19-22(28)20(14-27)17(3)21(26)23(19)30-7/h8,10,12,14,16,18,28-29H,9,11,13H2,1-7H3/b12-10+,15-8+/t16-,18-,24+,25+/m1/s1
InChIKeyJQFUUVSKUUMFAT-PYNGJGGRSA-N
MW435.00 g/mol
LogP6.04
Rot. Bonds6

About 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde

5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde (PubChem CID 130205545) has the molecular formula C25H35ClO4 and a molecular weight of 435.00 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde
PubChem CID130205545
Molecular FormulaC25H35ClO4
Molecular Weight435.00 g/mol
Exact Mass434.22
IUPAC Name5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC[C@](C)(O)[C@@H]1C
InChIInChI=1S/C25H35ClO4/c1-15(10-12-24(5)16(2)11-13-25(6,29)18(24)4)8-9-19-22(28)20(14-27)17(3)21(26)23(19)30-7/h8,10,12,14,16,18,28-29H,9,11,13H2,1-7H3/b12-10+,15-8+/t16-,18-,24+,25+/m1/s1
InChIKeyJQFUUVSKUUMFAT-PYNGJGGRSA-N
XLogP6.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde (CID 130205545) is 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CC[C@](C)(O)[C@@H]1C.
What is the InChIKey of 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde?
The InChIKey is JQFUUVSKUUMFAT-PYNGJGGRSA-N. The full InChI is InChI=1S/C25H35ClO4/c1-15(10-12-24(5)16(2)11-13-25(6,29)18(24)4)8-9-19-22(28)20(14-27)17(3)21(26)23(19)30-7/h8,10,12,14,16,18,28-29H,9,11,13H2,1-7H3/b12-10+,15-8+/t16-,18-,24+,25+/m1/s1.
What are the key properties of 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde?
5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde has a molecular weight of 435.00 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-[(2E,4E)-5-[(1R,2R,3S,6R)-3-hydroxy-1,2,3,6-tetramethylcyclohexyl]-3-methylpenta-2,4-dienyl]-4-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 130205545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).