methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate

C26H32O6 — CID 132580515

IUPACmethyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
SMILESC=C(C(=O)OC)[C@H](O)CC/C(=C/COCc1ccccc1)COCc1ccc(OC)cc1
InChIInChI=1S/C26H32O6/c1-20(26(28)30-3)25(27)14-11-23(15-16-31-17-21-7-5-4-6-8-21)19-32-18-22-9-12-24(29-2)13-10-22/h4-10,12-13,15,25,27H,1,11,14,16-19H2,2-3H3/b23-15-/t25-/m1/s1
InChIKeyIUVRNBCMTUQBHC-LWUPDDLQSA-N
MW440.54 g/mol
LogP4.23
Rot. Bonds14

About methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate

methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate (PubChem CID 132580515) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate.

Molecular Properties

Compound Namemethyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
PubChem CID132580515
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Namemethyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
SMILESC=C(C(=O)OC)[C@H](O)CC/C(=C/COCc1ccccc1)COCc1ccc(OC)cc1
InChIInChI=1S/C26H32O6/c1-20(26(28)30-3)25(27)14-11-23(15-16-31-17-21-7-5-4-6-8-21)19-32-18-22-9-12-24(29-2)13-10-22/h4-10,12-13,15,25,27H,1,11,14,16-19H2,2-3H3/b23-15-/t25-/m1/s1
InChIKeyIUVRNBCMTUQBHC-LWUPDDLQSA-N
XLogP4.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylidenepentanoate
CID 11550899
(6E)-6-methyl-8-phenylmethoxy-2-(phenylmethoxymethyl)octa-1,6-dien-3-ol
CID 14609864
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140
methyl 3-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)pentanoate
CID 10968354
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
CID 15450715
methyl (4R,5R)-2-diazo-4-[(4-methoxyphenyl)methoxy]-3-oxo-5-(phenylmethoxymethyl)hept-6-enoate
CID 135415159
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656

Frequently Asked Questions

What is the IUPAC name of methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate?
The IUPAC name of methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate (CID 132580515) is methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate.
What is the SMILES notation for methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate?
The canonical SMILES for methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate is C=C(C(=O)OC)[C@H](O)CC/C(=C/COCc1ccccc1)COCc1ccc(OC)cc1.
What is the InChIKey of methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate?
The InChIKey is IUVRNBCMTUQBHC-LWUPDDLQSA-N. The full InChI is InChI=1S/C26H32O6/c1-20(26(28)30-3)25(27)14-11-23(15-16-31-17-21-7-5-4-6-8-21)19-32-18-22-9-12-24(29-2)13-10-22/h4-10,12-13,15,25,27H,1,11,14,16-19H2,2-3H3/b23-15-/t25-/m1/s1.
What are the key properties of methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate?
methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate has a molecular weight of 440.54 g/mol, XLogP of 4.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate is sourced from PubChem (CID 132580515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).