(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

C21H30O13 — CID 10696407

IUPAC(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21
InChIInChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1
InChIKeyJNPXCTROEJQHKD-APAPHXOESA-N
MW490.46 g/mol
LogP-3.13
Rot. Bonds7

About (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (PubChem CID 10696407) has the molecular formula C21H30O13 and a molecular weight of 490.46 g/mol. Its IUPAC name is (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one.

Molecular Properties

Compound Name(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID10696407
Molecular FormulaC21H30O13
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21
InChIInChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1
InChIKeyJNPXCTROEJQHKD-APAPHXOESA-N
XLogP-3.13
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.46
LogP ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-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 (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The IUPAC name of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (CID 10696407) is (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one.
What is the SMILES notation for (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The canonical SMILES for (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21.
What is the InChIKey of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
The InChIKey is JNPXCTROEJQHKD-APAPHXOESA-N. The full InChI is InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2/t9-,10+,12-,13-,14+,15-,16+,18+,19+,20-,21-/m1/s1.
What are the key properties of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one?
(3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one has a molecular weight of 490.46 g/mol, XLogP of -3.13, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one is sourced from PubChem (CID 10696407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).