[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate

C31H50O11 — CID 102122304

IUPAC[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OC(C)=O)[C@@H](C)O)O[C@@]1(O)C(C)(C)/C=C/C1OCCCO1
InChIInChI=1S/C31H50O11/c1-7-8-9-10-11-13-26(34)41-29-23(19-27(35)37-6)18-24(20-25(21(2)32)40-22(3)33)42-31(29,36)30(4,5)15-14-28-38-16-12-17-39-28/h14-15,19,21,24-25,28-29,32,36H,7-13,16-18,20H2,1-6H3/b15-14+,23-19+/t21-,24+,25-,29+,31-/m1/s1
InChIKeyBINBQFRCWCJADC-WWUROYHRSA-N
MW598.73 g/mol
LogP3.88
Rot. Bonds15

About [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate (PubChem CID 102122304) has the molecular formula C31H50O11 and a molecular weight of 598.73 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate
PubChem CID102122304
Molecular FormulaC31H50O11
Molecular Weight598.73 g/mol
Exact Mass598.34
IUPAC Name[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OC(C)=O)[C@@H](C)O)O[C@@]1(O)C(C)(C)/C=C/C1OCCCO1
InChIInChI=1S/C31H50O11/c1-7-8-9-10-11-13-26(34)41-29-23(19-27(35)37-6)18-24(20-25(21(2)32)40-22(3)33)42-31(29,36)30(4,5)15-14-28-38-16-12-17-39-28/h14-15,19,21,24-25,28-29,32,36H,7-13,16-18,20H2,1-6H3/b15-14+,23-19+/t21-,24+,25-,29+,31-/m1/s1
InChIKeyBINBQFRCWCJADC-WWUROYHRSA-N
XLogP3.88
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate (CID 102122304) is [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OC(C)=O)[C@@H](C)O)O[C@@]1(O)C(C)(C)/C=C/C1OCCCO1.
What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate?
The InChIKey is BINBQFRCWCJADC-WWUROYHRSA-N. The full InChI is InChI=1S/C31H50O11/c1-7-8-9-10-11-13-26(34)41-29-23(19-27(35)37-6)18-24(20-25(21(2)32)40-22(3)33)42-31(29,36)30(4,5)15-14-28-38-16-12-17-39-28/h14-15,19,21,24-25,28-29,32,36H,7-13,16-18,20H2,1-6H3/b15-14+,23-19+/t21-,24+,25-,29+,31-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate has a molecular weight of 598.73 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R,3R)-2-acetyloxy-3-hydroxybutyl]-2-[(E)-4-(1,3-dioxan-2-yl)-2-methylbut-3-en-2-yl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] octanoate is sourced from PubChem (CID 102122304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).