(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H34O11 — CID 71458434

IUPAC(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC1=CC[C@@H]2[C@H](C)CO[C@]12CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyRKKLMLPXHGWOKI-FXHXVMKNSA-N
MW462.49 g/mol
LogP-2.36
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 71458434) has the molecular formula C21H34O11 and a molecular weight of 462.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID71458434
Molecular FormulaC21H34O11
Molecular Weight462.49 g/mol
Exact Mass462.21
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC1=CC[C@@H]2[C@H](C)CO[C@]12CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyRKKLMLPXHGWOKI-FXHXVMKNSA-N
XLogP-2.36
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.49
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 71458434) is (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol is CC1=CC[C@@H]2[C@H](C)CO[C@]12CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is RKKLMLPXHGWOKI-FXHXVMKNSA-N. The full InChI is InChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 462.49 g/mol, XLogP of -2.36, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 71458434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).