[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate

C18H28O10 — CID 162843141

IUPAC[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
SMILESCC(=O)OC1(C)CC(O)C2C(C)=COC(OC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C18H28O10/c1-7-6-25-16(12-11(7)9(21)4-18(12,3)28-8(2)20)27-17-15(24)14(23)13(22)10(5-19)26-17/h6,9-17,19,21-24H,4-5H2,1-3H3
InChIKeyIXJKAIYQDPLVQL-UHFFFAOYSA-N
MW404.41 g/mol
LogP-1.62
Rot. Bonds4

About [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate

[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate (PubChem CID 162843141) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
PubChem CID162843141
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Name[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
SMILESCC(=O)OC1(C)CC(O)C2C(C)=COC(OC3OC(CO)C(O)C(O)C3O)C21
InChIInChI=1S/C18H28O10/c1-7-6-25-16(12-11(7)9(21)4-18(12,3)28-8(2)20)27-17-15(24)14(23)13(22)10(5-19)26-17/h6,9-17,19,21-24H,4-5H2,1-3H3
InChIKeyIXJKAIYQDPLVQL-UHFFFAOYSA-N
XLogP-1.62
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163007873
[(1S,4aR,5S,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 14355414
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 102533421
[7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate
CID 75148164
5,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 75072077
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 102533418
(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 118737342
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 91885038
[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
CID 162894616
methyl (1S,3R,3aS,7R,7aR)-1,3-diacetyloxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
CID 162994736
methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163042960
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S)-5-hydroxy-7-methyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171319211

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate?
The IUPAC name of [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate (CID 162843141) is [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate.
What is the SMILES notation for [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate?
The canonical SMILES for [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate is CC(=O)OC1(C)CC(O)C2C(C)=COC(OC3OC(CO)C(O)C(O)C3O)C21.
What is the InChIKey of [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate?
The InChIKey is IXJKAIYQDPLVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O10/c1-7-6-25-16(12-11(7)9(21)4-18(12,3)28-8(2)20)27-17-15(24)14(23)13(22)10(5-19)26-17/h6,9-17,19,21-24H,4-5H2,1-3H3.
What are the key properties of [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate?
[5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate has a molecular weight of 404.41 g/mol, XLogP of -1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4,7-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate is sourced from PubChem (CID 162843141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).