[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate

C17H24O9 — CID 162900269

IUPAC[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]2CC1
InChIInChI=1S/C17H24O9/c1-8(19)24-7-10-3-2-9-4-5-23-16(12(9)10)26-17-15(22)14(21)13(20)11(6-18)25-17/h4-5,9,11,13-18,20-22H,2-3,6-7H2,1H3/t9-,11-,13-,14+,15-,16+,17+/m1/s1
InChIKeyYMFCKAIEUREIEJ-QRXPNYKFSA-N
MW372.37 g/mol
LogP-1.06
Rot. Bonds5

About [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate

[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate (PubChem CID 162900269) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
PubChem CID162900269
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]2CC1
InChIInChI=1S/C17H24O9/c1-8(19)24-7-10-3-2-9-4-5-23-16(12(9)10)26-17-15(22)14(21)13(20)11(6-18)25-17/h4-5,9,11,13-18,20-22H,2-3,6-7H2,1H3/t9-,11-,13-,14+,15-,16+,17+/m1/s1
InChIKeyYMFCKAIEUREIEJ-QRXPNYKFSA-N
XLogP-1.06
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate with MolForge

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Related Compounds

Gardenoside
CID 442423
methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 100058
Galioside
CID 185774
Jatamanvaltrate K
CID 42640471
10-O-Acetylgeniposide
CID 6324916
Jatamanvaltrate J
CID 42638125
2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
methyl (1S,7S)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 44202881
10-Acetoxyvaltrathydrin
CID 45267117
Asterolaurin C
CID 44605892
Asterolaurin B
CID 46186997
Sarcaglaboside C
CID 11596696

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The IUPAC name of [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate (CID 162900269) is [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The canonical SMILES for [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate is CC(=O)OCC1=C2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@H]2CC1.
What is the InChIKey of [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
The InChIKey is YMFCKAIEUREIEJ-QRXPNYKFSA-N. The full InChI is InChI=1S/C17H24O9/c1-8(19)24-7-10-3-2-9-4-5-23-16(12(9)10)26-17-15(22)14(21)13(20)11(6-18)25-17/h4-5,9,11,13-18,20-22H,2-3,6-7H2,1H3/t9-,11-,13-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate?
[(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate has a molecular weight of 372.37 g/mol, XLogP of -1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 162900269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).