[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate

C18H26O8 — CID 89142840

IUPAC[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/C=O)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C18H26O8/c1-12(22)25-16-13(5-8-20)9-15(10-14(23)11-21)26-18(16,24)17(2,3)6-4-7-19/h4-8,14-16,21,23-24H,9-11H2,1-3H3/b6-4+,13-5+/t14-,15+,16+,18-/m1/s1
InChIKeyNLBBVELASINATB-CTDVBUBISA-N
MW370.40 g/mol
LogP0.05
Rot. Bonds8

About [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate

[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate (PubChem CID 89142840) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate
PubChem CID89142840
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/C=O)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O
InChIInChI=1S/C18H26O8/c1-12(22)25-16-13(5-8-20)9-15(10-14(23)11-21)26-18(16,24)17(2,3)6-4-7-19/h4-8,14-16,21,23-24H,9-11H2,1-3H3/b6-4+,13-5+/t14-,15+,16+,18-/m1/s1
InChIKeyNLBBVELASINATB-CTDVBUBISA-N
XLogP0.05
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate (CID 89142840) is [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate is CC(=O)O[C@H]1/C(=C/C=O)C[C@@H](C[C@@H](O)CO)O[C@@]1(O)C(C)(C)/C=C/C=O.
What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate?
The InChIKey is NLBBVELASINATB-CTDVBUBISA-N. The full InChI is InChI=1S/C18H26O8/c1-12(22)25-16-13(5-8-20)9-15(10-14(23)11-21)26-18(16,24)17(2,3)6-4-7-19/h4-8,14-16,21,23-24H,9-11H2,1-3H3/b6-4+,13-5+/t14-,15+,16+,18-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate?
[(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate has a molecular weight of 370.40 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R)-2,3-dihydroxypropyl]-2-hydroxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-4-(2-oxoethylidene)oxan-3-yl] acetate is sourced from PubChem (CID 89142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).