[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate

C22H30O5 — CID 162885859

IUPAC[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate
SMILESC=C(c1cc(OC)c(C)c(OC)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC
InChIInChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3/t18-/m0/s1
InChIKeyWSFSOZDLQDYURS-SFHVURJKSA-N
MW374.48 g/mol
LogP4.97
Rot. Bonds8

About [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate

[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate (PubChem CID 162885859) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate
PubChem CID162885859
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate
SMILESC=C(c1cc(OC)c(C)c(OC)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC
InChIInChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3/t18-/m0/s1
InChIKeyWSFSOZDLQDYURS-SFHVURJKSA-N
XLogP4.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)prop-2-enoate
CID 116843292
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
CID 116829944
1-[6-methoxy-4-(methoxymethoxy)-2-methyl-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]ethanone
CID 157270346
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
CID 74336539
4-hydroxy-5-methoxy-2,3-dimethylbenzoic acid
CID 117285992
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117466332
2-amino-1-(5-chloro-2-hydroxy-3-methoxy-4-methylphenyl)ethanone
CID 84693050
[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate
CID 162883127

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate (CID 162885859) is [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate is C=C(c1cc(OC)c(C)c(OC)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC.
What is the InChIKey of [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate?
The InChIKey is WSFSOZDLQDYURS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30O5/c1-9-14(4)22(24)27-18(11-10-13(2)3)15(5)17-12-19(25-7)16(6)21(26-8)20(17)23/h9-10,12,18,23H,5,11H2,1-4,6-8H3/t18-/m0/s1.
What are the key properties of [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate?
[(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162885859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).