methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate

C19H28O8 — CID 162928234

IUPACmethyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate
SMILESCCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)OC)C[C@H]1OC(=O)C[C@@H](C)CC
InChIInChI=1S/C19H28O8/c1-6-11(3)8-17(22)26-15-10-13(19(23)24-5)9-14(25-12(4)20)18(15)27-16(21)7-2/h9,11,14-15,18H,6-8,10H2,1-5H3/t11-,14+,15+,18+/m0/s1
InChIKeyYFKOHXYZUOKJHH-WMNQNFFBSA-N
MW384.43 g/mol
LogP2.09
Rot. Bonds8

About methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate

methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate (PubChem CID 162928234) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate
PubChem CID162928234
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Namemethyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate
SMILESCCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)OC)C[C@H]1OC(=O)C[C@@H](C)CC
InChIInChI=1S/C19H28O8/c1-6-11(3)8-17(22)26-15-10-13(19(23)24-5)9-14(25-12(4)20)18(15)27-16(21)7-2/h9,11,14-15,18H,6-8,10H2,1-5H3/t11-,14+,15+,18+/m0/s1
InChIKeyYFKOHXYZUOKJHH-WMNQNFFBSA-N
XLogP2.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate (CID 162928234) is methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate is CCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)OC)C[C@H]1OC(=O)C[C@@H](C)CC.
What is the InChIKey of methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate?
The InChIKey is YFKOHXYZUOKJHH-WMNQNFFBSA-N. The full InChI is InChI=1S/C19H28O8/c1-6-11(3)8-17(22)26-15-10-13(19(23)24-5)9-14(25-12(4)20)18(15)27-16(21)7-2/h9,11,14-15,18H,6-8,10H2,1-5H3/t11-,14+,15+,18+/m0/s1.
What are the key properties of methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate?
methyl (3R,4S,5R)-3-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.09, 8 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-acetyloxy-5-[(3S)-3-methylpentanoyl]oxy-4-propanoyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 162928234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).