ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate

C28H37ClO6 — CID 10994761

IUPACethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C28H37ClO6/c1-8-34-24(32)16-35-27-21(26(33-7)22(15-30)19(4)25(27)29)11-9-17(2)13-14-28(6)18(3)10-12-23(31)20(28)5/h9,13-15,18,20H,8,10-12,16H2,1-7H3/b14-13+,17-9+/t18-,20+,28+/m1/s1
InChIKeyUBDOVFFGCFNFQB-RKXKPSKLSA-N
MW505.05 g/mol
LogP6.10
Rot. Bonds10

About ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate

ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate (PubChem CID 10994761) has the molecular formula C28H37ClO6 and a molecular weight of 505.05 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate
PubChem CID10994761
Molecular FormulaC28H37ClO6
Molecular Weight505.05 g/mol
Exact Mass504.23
IUPAC Nameethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C28H37ClO6/c1-8-34-24(32)16-35-27-21(26(33-7)22(15-30)19(4)25(27)29)11-9-17(2)13-14-28(6)18(3)10-12-23(31)20(28)5/h9,13-15,18,20H,8,10-12,16H2,1-7H3/b14-13+,17-9+/t18-,20+,28+/m1/s1
InChIKeyUBDOVFFGCFNFQB-RKXKPSKLSA-N
XLogP6.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.05
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate (CID 10994761) is ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate?
The InChIKey is UBDOVFFGCFNFQB-RKXKPSKLSA-N. The full InChI is InChI=1S/C28H37ClO6/c1-8-34-24(32)16-35-27-21(26(33-7)22(15-30)19(4)25(27)29)11-9-17(2)13-14-28(6)18(3)10-12-23(31)20(28)5/h9,13-15,18,20H,8,10-12,16H2,1-7H3/b14-13+,17-9+/t18-,20+,28+/m1/s1.
What are the key properties of ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate?
ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate has a molecular weight of 505.05 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetate is sourced from PubChem (CID 10994761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).