2-[(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 163113023

IUPAC2-[(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=CC2OC3(COC4OC(CO)C(O)C(O)C4O)CCCC3(C)C2(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
InChIKeyRHSWUVSQGOLHGB-UHFFFAOYSA-N
MW398.50 g/mol
LogP0.88
Rot. Bonds4

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

2-[(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 163113023) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[(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 Name2-[(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 CID163113023
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name2-[(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=CC2OC3(COC4OC(CO)C(O)C(O)C4O)CCCC3(C)C2(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
InChIKeyRHSWUVSQGOLHGB-UHFFFAOYSA-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 2-[(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

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 2-[(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 2-[(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 163113023) is 2-[(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 2-[(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 2-[(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=CC2OC3(COC4OC(CO)C(O)C(O)C4O)CCCC3(C)C2(C)CC1.
What is the InChIKey of 2-[(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-UHFFFAOYSA-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.
What are the key properties of 2-[(6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(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 2-[(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 163113023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).