methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate

C20H27ClO4 — CID 101202325

IUPACmethyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@](C)(O)[C@H](Cl)[C@@H](C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C20H27ClO4/c1-15(16(2)25-14-17-10-6-5-7-11-17)19(21)20(3,23)13-9-8-12-18(22)24-4/h5-13,15-16,19,23H,14H2,1-4H3/b12-8+,13-9+/t15-,16-,19+,20+/m0/s1
InChIKeyAOUFJOFTXRTXFC-FJOCTIQMSA-N
MW366.89 g/mol
LogP3.87
Rot. Bonds9

About methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate

methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate (PubChem CID 101202325) has the molecular formula C20H27ClO4 and a molecular weight of 366.89 g/mol. Its IUPAC name is methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate
PubChem CID101202325
Molecular FormulaC20H27ClO4
Molecular Weight366.89 g/mol
Exact Mass366.16
IUPAC Namemethyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/[C@@](C)(O)[C@H](Cl)[C@@H](C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C20H27ClO4/c1-15(16(2)25-14-17-10-6-5-7-11-17)19(21)20(3,23)13-9-8-12-18(22)24-4/h5-13,15-16,19,23H,14H2,1-4H3/b12-8+,13-9+/t15-,16-,19+,20+/m0/s1
InChIKeyAOUFJOFTXRTXFC-FJOCTIQMSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate with MolForge

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Related Compounds

methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
methyl (2S,3R)-3-phenylmethoxy-2-(tritylamino)butanoate
CID 67156552
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl (E)-4-(benzylamino)-4-methylpent-2-enoate
CID 15360341

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate (CID 101202325) is methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate is COC(=O)/C=C/C=C/[C@@](C)(O)[C@H](Cl)[C@@H](C)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate?
The InChIKey is AOUFJOFTXRTXFC-FJOCTIQMSA-N. The full InChI is InChI=1S/C20H27ClO4/c1-15(16(2)25-14-17-10-6-5-7-11-17)19(21)20(3,23)13-9-8-12-18(22)24-4/h5-13,15-16,19,23H,14H2,1-4H3/b12-8+,13-9+/t15-,16-,19+,20+/m0/s1.
What are the key properties of methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate?
methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate has a molecular weight of 366.89 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R,7R,8S,9S)-7-chloro-6-hydroxy-6,8-dimethyl-9-phenylmethoxydeca-2,4-dienoate is sourced from PubChem (CID 101202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).