methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate

C27H44O8 — CID 163040503

IUPACmethyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)C=C(C(=O)OC)C[C@H]1OC(=O)C(C)C
InChIInChI=1S/C27H44O8/c1-7-9-10-11-12-13-14-15-23(28)35-24-21(33-25(29)18(3)4)16-20(27(31)32-6)17-22(24)34-26(30)19(5)8-2/h17-19,21-22,24H,7-16H2,1-6H3/t19-,21-,22-,24+/m1/s1
InChIKeyPMDCKDXMRHEFLJ-YJRNTSOCSA-N
MW496.64 g/mol
LogP5.07
Rot. Bonds15

About methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate

methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate (PubChem CID 163040503) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate
PubChem CID163040503
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Namemethyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)C=C(C(=O)OC)C[C@H]1OC(=O)C(C)C
InChIInChI=1S/C27H44O8/c1-7-9-10-11-12-13-14-15-23(28)35-24-21(33-25(29)18(3)4)16-20(27(31)32-6)17-22(24)34-26(30)19(5)8-2/h17-19,21-22,24H,7-16H2,1-6H3/t19-,21-,22-,24+/m1/s1
InChIKeyPMDCKDXMRHEFLJ-YJRNTSOCSA-N
XLogP5.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate
CID 10723766
Nonanoic acid 2-hydroxy-1-(4-nonylidene-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338655
[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
CID 44338686
Nonanoic acid 2-hydroxy-1-[4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338736
Nonanoic acid (S)-2-hydroxy-1-[4-(3-methyl-butylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338801
3-Methyl-butyric acid (S)-2-hydroxy-1-(4-nonylidene-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338802
[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
CID 71457966
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
[(1R,2S,4S,5R,7E,9S,11E,14R,15R)-5,14-diacetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 44584717
ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxo-cyclohexa-1,4-dienyl)-tetrahydro-pyran-2-ylmethyl ester
CID 11619012
[(1S)-2-hydroxy-1-[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]ethyl] nonanoate
CID 44338689

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate (CID 163040503) is methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate is CCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)C=C(C(=O)OC)C[C@H]1OC(=O)C(C)C.
What is the InChIKey of methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate?
The InChIKey is PMDCKDXMRHEFLJ-YJRNTSOCSA-N. The full InChI is InChI=1S/C27H44O8/c1-7-9-10-11-12-13-14-15-23(28)35-24-21(33-25(29)18(3)4)16-20(27(31)32-6)17-22(24)34-26(30)19(5)8-2/h17-19,21-22,24H,7-16H2,1-6H3/t19-,21-,22-,24+/m1/s1.
What are the key properties of methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate?
methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate has a molecular weight of 496.64 g/mol, XLogP of 5.07, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-4-decanoyloxy-3-[(2R)-2-methylbutanoyl]oxy-5-(2-methylpropanoyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 163040503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).