(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H34O7 — CID 156581535

IUPAC(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C[C@@H]2O[C@]3(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CCC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C21H34O7/c1-12-5-8-19(2)14(9-12)28-21(7-4-6-20(19,21)3)11-26-18-17(25)16(24)15(23)13(10-22)27-18/h9,13-18,22-25H,4-8,10-11H2,1-3H3/t13-,14+,15-,16+,17+,18-,19+,20-,21+/m1/s1
InChIKeyRHSWUVSQGOLHGB-OZVDZDPVSA-N
MW398.50 g/mol
LogP0.88
Rot. Bonds4

About (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 156581535) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID156581535
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C[C@@H]2O[C@]3(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CCC[C@]3(C)[C@@]2(C)CC1
InChIInChI=1S/C21H34O7/c1-12-5-8-19(2)14(9-12)28-21(7-4-6-20(19,21)3)11-26-18-17(25)16(24)15(23)13(10-22)27-18/h9,13-18,22-25H,4-8,10-11H2,1-3H3/t13-,14+,15-,16+,17+,18-,19+,20-,21+/m1/s1
InChIKeyRHSWUVSQGOLHGB-OZVDZDPVSA-N
XLogP0.88
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 156581535) is (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C[C@@H]2O[C@]3(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CCC[C@]3(C)[C@@]2(C)CC1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RHSWUVSQGOLHGB-OZVDZDPVSA-N. The full InChI is InChI=1S/C21H34O7/c1-12-5-8-19(2)14(9-12)28-21(7-4-6-20(19,21)3)11-26-18-17(25)16(24)15(23)13(10-22)27-18/h9,13-18,22-25H,4-8,10-11H2,1-3H3/t13-,14+,15-,16+,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.50 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[[(3aR,4aS,8aR,8bR)-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 156581535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).