[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C18H24O10 — CID 162888880

IUPAC[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@H](O)[C@H](/C=C/[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C18H24O10/c1-9(25-10(2)19)17(24)14(26-11(3)20)6-5-13(22)18-15(27-12(4)21)7-8-16(23)28-18/h5-9,13-15,17-18,22,24H,1-4H3/b6-5+/t9-,13-,14-,15-,17-,18-/m0/s1
InChIKeyHRTCWLFNWYFKGZ-GWWNIQKISA-N
MW400.38 g/mol
LogP-0.44
Rot. Bonds8

About [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 162888880) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID162888880
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@@H](C)[C@H](O)[C@H](/C=C/[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C18H24O10/c1-9(25-10(2)19)17(24)14(26-11(3)20)6-5-13(22)18-15(27-12(4)21)7-8-16(23)28-18/h5-9,13-15,17-18,22,24H,1-4H3/b6-5+/t9-,13-,14-,15-,17-,18-/m0/s1
InChIKeyHRTCWLFNWYFKGZ-GWWNIQKISA-N
XLogP-0.44
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Phomopsolide B
CID 6442165
Npc61718
CID 10783458
Hyptolide
CID 11485463
Bamemacrolactin E
CID 25154751
Pectinolide B
CID 10400831

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 162888880) is [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@@H](C)[C@H](O)[C@H](/C=C/[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is HRTCWLFNWYFKGZ-GWWNIQKISA-N. The full InChI is InChI=1S/C18H24O10/c1-9(25-10(2)19)17(24)14(26-11(3)20)6-5-13(22)18-15(27-12(4)21)7-8-16(23)28-18/h5-9,13-15,17-18,22,24H,1-4H3/b6-5+/t9-,13-,14-,15-,17-,18-/m0/s1.
What are the key properties of [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 400.38 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(E,1S,4S,5S,6S)-4,6-diacetyloxy-1,5-dihydroxyhept-2-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 162888880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).