methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate

C29H32O7 — CID 10601195

IUPACmethyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@H](C=C(C)C)OC1(C)C
InChIInChI=1S/C29H32O7/c1-19(2)15-26-35-28(3,4)29(36-26)18-33-24-14-12-20(16-25(24)34-29)11-13-21-9-7-8-10-22(21)23(17-31-5)27(30)32-6/h7-17,26H,18H2,1-6H3/b13-11+,23-17+/t26-,29+/m1/s1
InChIKeyWZMWSUOORHQCPS-BJYJFZPNSA-N
MW492.57 g/mol
LogP5.60
Rot. Bonds6

About methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 10601195) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID10601195
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Namemethyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@H](C=C(C)C)OC1(C)C
InChIInChI=1S/C29H32O7/c1-19(2)15-26-35-28(3,4)29(36-26)18-33-24-14-12-20(16-25(24)34-29)11-13-21-9-7-8-10-22(21)23(17-31-5)27(30)32-6/h7-17,26H,18H2,1-6H3/b13-11+,23-17+/t26-,29+/m1/s1
InChIKeyWZMWSUOORHQCPS-BJYJFZPNSA-N
XLogP5.60
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 10813685
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-[2-[2-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]phenyl]prop-2-enoate
CID 54360973
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
CID 141295485
(E)-2-[2-[(3E)-4-(4-chlorophenyl)buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoic acid
CID 173240825
methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 14636448
[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 14996300
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
(E)-3-methoxy-2-[2-[(3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]prop-2-enoic acid
CID 173241139
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-[2-[N-acetyloxy-C-(chloromethyl)carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 54279495

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate (CID 10601195) is methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccc2c(c1)O[C@@]1(CO2)O[C@H](C=C(C)C)OC1(C)C.
What is the InChIKey of methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is WZMWSUOORHQCPS-BJYJFZPNSA-N. The full InChI is InChI=1S/C29H32O7/c1-19(2)15-26-35-28(3,4)29(36-26)18-33-24-14-12-20(16-25(24)34-29)11-13-21-9-7-8-10-22(21)23(17-31-5)27(30)32-6/h7-17,26H,18H2,1-6H3/b13-11+,23-17+/t26-,29+/m1/s1.
What are the key properties of methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 492.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 10601195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).