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

C26H42O8 — CID 162908699

IUPACmethyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate
SMILESCCCCCCCC(=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/C26H42O8/c1-7-10-11-12-13-14-22(27)34-23-20(32-24(28)17(4)8-2)15-19(26(30)31-6)16-21(23)33-25(29)18(5)9-3/h15,17-18,20-21,23H,7-14,16H2,1-6H3/t17-,18-,20-,21-,23-/m1/s1
InChIKeyMNFDSXQRQGMGGE-OPYGSTPGSA-N
MW482.61 g/mol
LogP4.68
Rot. Bonds14

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

methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate (PubChem CID 162908699) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate
PubChem CID162908699
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Namemethyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate
SMILESCCCCCCCC(=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/C26H42O8/c1-7-10-11-12-13-14-22(27)34-23-20(32-24(28)17(4)8-2)15-19(26(30)31-6)16-21(23)33-25(29)18(5)9-3/h15,17-18,20-21,23H,7-14,16H2,1-6H3/t17-,18-,20-,21-,23-/m1/s1
InChIKeyMNFDSXQRQGMGGE-OPYGSTPGSA-N
XLogP4.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.68
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)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-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)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate (CID 162908699) is methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate is CCCCCCCC(=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)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate?
The InChIKey is MNFDSXQRQGMGGE-OPYGSTPGSA-N. The full InChI is InChI=1S/C26H42O8/c1-7-10-11-12-13-14-22(27)34-23-20(32-24(28)17(4)8-2)15-19(26(30)31-6)16-21(23)33-25(29)18(5)9-3/h15,17-18,20-21,23H,7-14,16H2,1-6H3/t17-,18-,20-,21-,23-/m1/s1.
What are the key properties of methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-4-octanoyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 162908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).