1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one

C27H40O9 — CID 118136875

IUPAC1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)OC4[C@@H]3O)[C@H]2O)O[C@H]1C
InChIInChI=1S/C27H40O9/c1-14-9-19(33-15(14)2)4-3-17(28)12-22-23(30)26-27(36-22)24(31)25-21(35-26)6-5-20(34-25)11-18(29)10-16-7-8-32-13-16/h15-16,19-27,30-31H,1,3-13H2,2H3/t15-,16-,19-,20+,21-,22+,23-,24-,25?,26?,27-/m0/s1
InChIKeyZCMVTFZSRUHABG-WJVWUAAGSA-N
MW508.61 g/mol
LogP1.65
Rot. Bonds9

About 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one

1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one (PubChem CID 118136875) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one
PubChem CID118136875
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)OC4[C@@H]3O)[C@H]2O)O[C@H]1C
InChIInChI=1S/C27H40O9/c1-14-9-19(33-15(14)2)4-3-17(28)12-22-23(30)26-27(36-22)24(31)25-21(35-26)6-5-20(34-25)11-18(29)10-16-7-8-32-13-16/h15-16,19-27,30-31H,1,3-13H2,2H3/t15-,16-,19-,20+,21-,22+,23-,24-,25?,26?,27-/m0/s1
InChIKeyZCMVTFZSRUHABG-WJVWUAAGSA-N
XLogP1.65
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one?
The IUPAC name of 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one (CID 118136875) is 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one.
What is the SMILES notation for 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one?
The canonical SMILES for 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one is C=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)OC4[C@@H]3O)[C@H]2O)O[C@H]1C.
What is the InChIKey of 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one?
The InChIKey is ZCMVTFZSRUHABG-WJVWUAAGSA-N. The full InChI is InChI=1S/C27H40O9/c1-14-9-19(33-15(14)2)4-3-17(28)12-22-23(30)26-27(36-22)24(31)25-21(35-26)6-5-20(34-25)11-18(29)10-16-7-8-32-13-16/h15-16,19-27,30-31H,1,3-13H2,2H3/t15-,16-,19-,20+,21-,22+,23-,24-,25?,26?,27-/m0/s1.
What are the key properties of 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one?
1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one has a molecular weight of 508.61 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,5R,7S,8S,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]butan-2-one is sourced from PubChem (CID 118136875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).