cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C19H24O5 — CID 6442466

IUPACcis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/[C@@H]1[C@@H](C(=O)OCc2cccc(OC)c2)C1(C)C
InChIInChI=1S/C19H24O5/c1-12(17(20)23-5)9-15-16(19(15,2)3)18(21)24-11-13-7-6-8-14(10-13)22-4/h6-10,15-16H,11H2,1-5H3/b12-9+/t15-,16+/m1/s1
InChIKeyOAKVGSIPIOLSCT-NKRQLWMJSA-N
MW332.40 g/mol
LogP3.13
Rot. Bonds6

About cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 6442466) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID6442466
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namecis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/[C@@H]1[C@@H](C(=O)OCc2cccc(OC)c2)C1(C)C
InChIInChI=1S/C19H24O5/c1-12(17(20)23-5)9-15-16(19(15,2)3)18(21)24-11-13-7-6-8-14(10-13)22-4/h6-10,15-16H,11H2,1-5H3/b12-9+/t15-,16+/m1/s1
InChIKeyOAKVGSIPIOLSCT-NKRQLWMJSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20839680
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790601

Frequently Asked Questions

What is the IUPAC name of cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 6442466) is cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)/C(C)=C/[C@@H]1[C@@H](C(=O)OCc2cccc(OC)c2)C1(C)C.
What is the InChIKey of cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OAKVGSIPIOLSCT-NKRQLWMJSA-N. The full InChI is InChI=1S/C19H24O5/c1-12(17(20)23-5)9-15-16(19(15,2)3)18(21)24-11-13-7-6-8-14(10-13)22-4/h6-10,15-16H,11H2,1-5H3/b12-9+/t15-,16+/m1/s1.
What are the key properties of cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 6442466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).