[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate

C27H36O7 — CID 129208769

IUPAC[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate
SMILESCOC1=C(OC)CC([C@H]2OC[C@H](Cc3ccc(OC)c(OC)c3)[C@@H]2COC(=O)C=C(C)C)C=C1
InChIInChI=1S/C27H36O7/c1-17(2)11-26(28)33-16-21-20(12-18-7-9-22(29-3)24(13-18)31-5)15-34-27(21)19-8-10-23(30-4)25(14-19)32-6/h7-11,13,19-21,27H,12,14-16H2,1-6H3/t19?,20-,21-,27+/m0/s1
InChIKeyQRVWQVUKHNCPAR-RAQRFVNMSA-N
MW472.58 g/mol
LogP4.47
Rot. Bonds10

About [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate

[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate (PubChem CID 129208769) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate
PubChem CID129208769
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate
SMILESCOC1=C(OC)CC([C@H]2OC[C@H](Cc3ccc(OC)c(OC)c3)[C@@H]2COC(=O)C=C(C)C)C=C1
InChIInChI=1S/C27H36O7/c1-17(2)11-26(28)33-16-21-20(12-18-7-9-22(29-3)24(13-18)31-5)15-34-27(21)19-8-10-23(30-4)25(14-19)32-6/h7-11,13,19-21,27H,12,14-16H2,1-6H3/t19?,20-,21-,27+/m0/s1
InChIKeyQRVWQVUKHNCPAR-RAQRFVNMSA-N
XLogP4.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate with MolForge

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Related Compounds

[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]oxyphenyl]methyl]oxolan-2-one
CID 132536089
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
[6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162913050
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate (CID 129208769) is [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate is COC1=C(OC)CC([C@H]2OC[C@H](Cc3ccc(OC)c(OC)c3)[C@@H]2COC(=O)C=C(C)C)C=C1.
What is the InChIKey of [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate?
The InChIKey is QRVWQVUKHNCPAR-RAQRFVNMSA-N. The full InChI is InChI=1S/C27H36O7/c1-17(2)11-26(28)33-16-21-20(12-18-7-9-22(29-3)24(13-18)31-5)15-34-27(21)19-8-10-23(30-4)25(14-19)32-6/h7-11,13,19-21,27H,12,14-16H2,1-6H3/t19?,20-,21-,27+/m0/s1.
What are the key properties of [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate?
[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate has a molecular weight of 472.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 129208769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).