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

C28H46O8 — CID 163035895

IUPACmethyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]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@H](C)CC
InChIInChI=1S/C28H46O8/c1-7-10-11-12-13-14-15-16-24(29)36-25-22(34-26(30)19(4)8-2)17-21(28(32)33-6)18-23(25)35-27(31)20(5)9-3/h17,19-20,22-23,25H,7-16,18H2,1-6H3/t19-,20-,22-,23-,25-/m1/s1
InChIKeyHIIAFEDNUDOAMG-HPUHJGTRSA-N
MW510.67 g/mol
LogP5.46
Rot. Bonds16

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

methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate (PubChem CID 163035895) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate
PubChem CID163035895
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Namemethyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]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@H](C)CC
InChIInChI=1S/C28H46O8/c1-7-10-11-12-13-14-15-16-24(29)36-25-22(34-26(30)19(4)8-2)17-21(28(32)33-6)18-23(25)35-27(31)20(5)9-3/h17,19-20,22-23,25H,7-16,18H2,1-6H3/t19-,20-,22-,23-,25-/m1/s1
InChIKeyHIIAFEDNUDOAMG-HPUHJGTRSA-N
XLogP5.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.46
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'}

Analyze methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate with MolForge

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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-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate (CID 163035895) is methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]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@H](C)CC.
What is the InChIKey of methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate?
The InChIKey is HIIAFEDNUDOAMG-HPUHJGTRSA-N. The full InChI is InChI=1S/C28H46O8/c1-7-10-11-12-13-14-15-16-24(29)36-25-22(34-26(30)19(4)8-2)17-21(28(32)33-6)18-23(25)35-27(31)20(5)9-3/h17,19-20,22-23,25H,7-16,18H2,1-6H3/t19-,20-,22-,23-,25-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate?
methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate has a molecular weight of 510.67 g/mol, XLogP of 5.46, 16 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-3,5-bis[[(2R)-2-methylbutanoyl]oxy]cyclohexene-1-carboxylate is sourced from PubChem (CID 163035895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).