[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

C21H34O12 — CID 38349983

IUPAC[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H](O)[C@@](O)(CO)[C@@H]12
InChIInChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyHOCKGUMMVOPFFC-HKVQUQHUSA-N
MW478.49 g/mol
LogP-2.65
Rot. Bonds8

About [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (PubChem CID 38349983) has the molecular formula C21H34O12 and a molecular weight of 478.49 g/mol. Its IUPAC name is [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID38349983
Molecular FormulaC21H34O12
Molecular Weight478.49 g/mol
Exact Mass478.21
IUPAC Name[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H](O)[C@@](O)(CO)[C@@H]12
InChIInChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
InChIKeyHOCKGUMMVOPFFC-HKVQUQHUSA-N
XLogP-2.65
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.49
LogP ≤ 5-2.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 24893667
[7-(acetyloxymethyl)-6-hydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 162993964
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
[(1S,6S,7S)-6-acetyloxy-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(acetyloxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 102066542
[(1S,6S,7R)-7-(acetyloxymethyl)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 2-methylbutanoate
CID 10628195
[(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 11225016
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 51694031
[(1R,4aS,6R,7S,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 38360934
[(1S,4aS,7S,7aS)-4-[[(2R,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 163069100
[(1aS,1bS,5R,5aR,6S,6aS)-6-hydroxy-5-(3-methylbutanoyloxy)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1a,1b,4,5,5a,6a-hexahydroindeno[1,2-b]oxiren-6-yl]methyl 3-methylbutanoate
CID 162830652
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The IUPAC name of [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (CID 38349983) is [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@H](O)[C@@](O)(CO)[C@@H]12.
What is the InChIKey of [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The InChIKey is HOCKGUMMVOPFFC-HKVQUQHUSA-N. The full InChI is InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate has a molecular weight of 478.49 g/mol, XLogP of -2.65, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is sourced from PubChem (CID 38349983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).