methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate

C21H38O5 — CID 38357351

IUPACmethyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
SMILESCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C(\C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C21H38O5/c1-9-13(3)18(22)16(6)19(23)14(4)10-12(2)11-15(5)20(24)17(7)21(25)26-8/h10,13-18,20,22,24H,9,11H2,1-8H3/b12-10+/t13-,14+,15-,16-,17-,18+,20-/m1/s1
InChIKeyPZMGZXATJGSIDQ-RDYFYKRISA-N
MW370.53 g/mol
LogP3.38
Rot. Bonds11

About methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate

methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate (PubChem CID 38357351) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
PubChem CID38357351
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Namemethyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
SMILESCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C(\C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C21H38O5/c1-9-13(3)18(22)16(6)19(23)14(4)10-12(2)11-15(5)20(24)17(7)21(25)26-8/h10,13-18,20,22,24H,9,11H2,1-8H3/b12-10+/t13-,14+,15-,16-,17-,18+,20-/m1/s1
InChIKeyPZMGZXATJGSIDQ-RDYFYKRISA-N
XLogP3.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 45359301
methyl (E,2R,3S,4S,8R,10S,11S,12S)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 162823324
(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
CID 91121035
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate
CID 10257105
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal
CID 45258560
methyl (2S,3R)-3-ethyl-2,4-dimethylpent-4-enoate
CID 10844880
methyl 3-[ethyl(propan-2-yl)amino]-2-methylbutanoate
CID 79407101
methyl 3-formyl-2-methyl-4-oxopentanoate
CID 54105302

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate?
The IUPAC name of methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate (CID 38357351) is methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate.
What is the SMILES notation for methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate?
The canonical SMILES for methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate is CC[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)/C=C(\C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate?
The InChIKey is PZMGZXATJGSIDQ-RDYFYKRISA-N. The full InChI is InChI=1S/C21H38O5/c1-9-13(3)18(22)16(6)19(23)14(4)10-12(2)11-15(5)20(24)17(7)21(25)26-8/h10,13-18,20,22,24H,9,11H2,1-8H3/b12-10+/t13-,14+,15-,16-,17-,18+,20-/m1/s1.
What are the key properties of methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate?
methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate has a molecular weight of 370.53 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate is sourced from PubChem (CID 38357351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).