(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one

C19H30O9 — CID 46881259

IUPAC(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyAQDQRSAVDNFBEA-YPVHWGLSSA-N
MW402.44 g/mol
LogP-1.36
Rot. Bonds5

About (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one

(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one (PubChem CID 46881259) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
PubChem CID46881259
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
SMILESC[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyAQDQRSAVDNFBEA-YPVHWGLSSA-N
XLogP-1.36
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one (CID 46881259) is (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one is C[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is AQDQRSAVDNFBEA-YPVHWGLSSA-N. The full InChI is InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1.
What are the key properties of (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one?
(1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 402.44 g/mol, XLogP of -1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 46881259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).