[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate

C15H24O6 — CID 10040446

IUPAC[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate
SMILESCCOC1C[C@H]2[C@H](OC(C)=O)C=C(CO)[C@H]2C(OCC)O1
InChIInChI=1S/C15H24O6/c1-4-18-13-7-11-12(20-9(3)17)6-10(8-16)14(11)15(21-13)19-5-2/h6,11-16H,4-5,7-8H2,1-3H3/t11-,12+,13?,14+,15?/m0/s1
InChIKeyALQLJALCKRBPRB-HTXFPXQUSA-N
MW300.35 g/mol
LogP1.23
Rot. Bonds6

About [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate

[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate (PubChem CID 10040446) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate.

Molecular Properties

Compound Name[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate
PubChem CID10040446
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate
SMILESCCOC1C[C@H]2[C@H](OC(C)=O)C=C(CO)[C@H]2C(OCC)O1
InChIInChI=1S/C15H24O6/c1-4-18-13-7-11-12(20-9(3)17)6-10(8-16)14(11)15(21-13)19-5-2/h6,11-16H,4-5,7-8H2,1-3H3/t11-,12+,13?,14+,15?/m0/s1
InChIKeyALQLJALCKRBPRB-HTXFPXQUSA-N
XLogP1.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Patridoid II
CID 10971969
Patridoid I
CID 10982824
[7-(Hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 14251682
Buddlejoside C, 3
CID 57340452
[(E,5S)-5-[(1R,4aS,7E,10R,11aR)-1-acetyloxy-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 21724796
[(E,5S)-5-[(1R,4aS,7E,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-hydroxy-2-methylpent-2-enyl] acetate
CID 172461037
[(1S,4aS,7aS)-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 14251683
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 101085814
[(1S,4aS,5R,7aR)-4a,5-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
CID 101085820
[(1S,4aS,7aS)-7-(hydroxymethyl)-4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 163010787
[(1S,4aS,5R,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 163025114
[(1S,4aS,5R,7aS)-4a,5-dihydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
CID 163031626

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate?
The IUPAC name of [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate (CID 10040446) is [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate.
What is the SMILES notation for [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate?
The canonical SMILES for [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate is CCOC1C[C@H]2[C@H](OC(C)=O)C=C(CO)[C@H]2C(OCC)O1.
What is the InChIKey of [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate?
The InChIKey is ALQLJALCKRBPRB-HTXFPXQUSA-N. The full InChI is InChI=1S/C15H24O6/c1-4-18-13-7-11-12(20-9(3)17)6-10(8-16)14(11)15(21-13)19-5-2/h6,11-16H,4-5,7-8H2,1-3H3/t11-,12+,13?,14+,15?/m0/s1.
What are the key properties of [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate?
[(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate has a molecular weight of 300.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,7aS)-1,3-diethoxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-5-yl] acetate is sourced from PubChem (CID 10040446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).