ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate

C29H40O7S — CID 88883977

IUPACethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate
SMILESCCCCOc1c(C(C)CC/C=C(/C)C(=O)OCC)cc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1OC
InChIInChI=1S/C29H40O7S/c1-8-10-18-35-28-25(21(4)12-11-13-22(5)29(30)34-9-2)19-26(23(6)27(28)33-7)36-37(31,32)24-16-14-20(3)15-17-24/h13-17,19,21H,8-12,18H2,1-7H3/b22-13-
InChIKeyFFNSVFIDATYTRF-XKZIYDEJSA-N
MW532.70 g/mol
LogP6.65
Rot. Bonds14

About ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate

ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate (PubChem CID 88883977) has the molecular formula C29H40O7S and a molecular weight of 532.70 g/mol. Its IUPAC name is ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate
PubChem CID88883977
Molecular FormulaC29H40O7S
Molecular Weight532.70 g/mol
Exact Mass532.25
IUPAC Nameethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate
SMILESCCCCOc1c(C(C)CC/C=C(/C)C(=O)OCC)cc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1OC
InChIInChI=1S/C29H40O7S/c1-8-10-18-35-28-25(21(4)12-11-13-22(5)29(30)34-9-2)19-26(23(6)27(28)33-7)36-37(31,32)24-16-14-20(3)15-17-24/h13-17,19,21H,8-12,18H2,1-7H3/b22-13-
InChIKeyFFNSVFIDATYTRF-XKZIYDEJSA-N
XLogP6.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate
CID 11419131
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
methyl (6R)-2-methyl-6-(4-methylphenyl)hept-2-enoate
CID 163026568
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
CID 172847103
butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063462
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate?
The IUPAC name of ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate (CID 88883977) is ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate?
The canonical SMILES for ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate is CCCCOc1c(C(C)CC/C=C(/C)C(=O)OCC)cc(OS(=O)(=O)c2ccc(C)cc2)c(C)c1OC.
What is the InChIKey of ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate?
The InChIKey is FFNSVFIDATYTRF-XKZIYDEJSA-N. The full InChI is InChI=1S/C29H40O7S/c1-8-10-18-35-28-25(21(4)12-11-13-22(5)29(30)34-9-2)19-26(23(6)27(28)33-7)36-37(31,32)24-16-14-20(3)15-17-24/h13-17,19,21H,8-12,18H2,1-7H3/b22-13-.
What are the key properties of ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate?
ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate has a molecular weight of 532.70 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-[2-butoxy-3-methoxy-4-methyl-5-(4-methylphenyl)sulfonyloxyphenyl]-2-methylhept-2-enoate is sourced from PubChem (CID 88883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).