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)-4-methylideneoxolan-2-yl]butan-2-one

C26H38O9 — CID 118136921

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)-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1CO[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)C1
InChIInChI=1S/C26H38O9/c1-14-8-18(32-12-14)3-2-16(27)11-21-22(29)25-26(35-21)23(30)24-20(34-25)5-4-19(33-24)10-17(28)9-15-6-7-31-13-15/h15,18-26,29-30H,1-13H2/t15-,18-,19+,20-,21+,22-,23-,24?,25?,26-/m0/s1
InChIKeyHJUJVSOEOGJMDD-LEWAKKJESA-N
MW494.58 g/mol
LogP1.26
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)-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)-4-methylideneoxolan-2-yl]butan-2-one (PubChem CID 118136921) has the molecular formula C26H38O9 and a molecular weight of 494.58 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)-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)-4-methylideneoxolan-2-yl]butan-2-one
PubChem CID118136921
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
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)-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1CO[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)C1
InChIInChI=1S/C26H38O9/c1-14-8-18(32-12-14)3-2-16(27)11-21-22(29)25-26(35-21)23(30)24-20(34-25)5-4-19(33-24)10-17(28)9-15-6-7-31-13-15/h15,18-26,29-30H,1-13H2/t15-,18-,19+,20-,21+,22-,23-,24?,25?,26-/m0/s1
InChIKeyHJUJVSOEOGJMDD-LEWAKKJESA-N
XLogP1.26
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.26
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)-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)-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)-4-methylideneoxolan-2-yl]butan-2-one (CID 118136921) 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)-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)-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)-4-methylideneoxolan-2-yl]butan-2-one is C=C1CO[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)C1.
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)-4-methylideneoxolan-2-yl]butan-2-one?
The InChIKey is HJUJVSOEOGJMDD-LEWAKKJESA-N. The full InChI is InChI=1S/C26H38O9/c1-14-8-18(32-12-14)3-2-16(27)11-21-22(29)25-26(35-21)23(30)24-20(34-25)5-4-19(33-24)10-17(28)9-15-6-7-31-13-15/h15,18-26,29-30H,1-13H2/t15-,18-,19+,20-,21+,22-,23-,24?,25?,26-/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)-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)-4-methylideneoxolan-2-yl]butan-2-one has a molecular weight of 494.58 g/mol, XLogP of 1.26, 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)-4-methylideneoxolan-2-yl]butan-2-one is sourced from PubChem (CID 118136921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).