2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol

C26H30O7 — CID 101492039

IUPAC2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol
SMILESCOc1ccc(CO[C@@H]2C=C[C@@](CCO)(c3ccc4c(c3)OCO4)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C26H30O7/c1-25(2)32-23-21(29-15-17-4-7-19(28-3)8-5-17)10-11-26(12-13-27,24(23)33-25)18-6-9-20-22(14-18)31-16-30-20/h4-11,14,21,23-24,27H,12-13,15-16H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyFRFPHTOEZWIEKK-BPEMXEAKSA-N
MW454.52 g/mol
LogP3.72
Rot. Bonds7

About 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol

2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol (PubChem CID 101492039) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol
PubChem CID101492039
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol
SMILESCOc1ccc(CO[C@@H]2C=C[C@@](CCO)(c3ccc4c(c3)OCO4)[C@H]3OC(C)(C)O[C@@H]23)cc1
InChIInChI=1S/C26H30O7/c1-25(2)32-23-21(29-15-17-4-7-19(28-3)8-5-17)10-11-26(12-13-27,24(23)33-25)18-6-9-20-22(14-18)31-16-30-20/h4-11,14,21,23-24,27H,12-13,15-16H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyFRFPHTOEZWIEKK-BPEMXEAKSA-N
XLogP3.72
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol?
The IUPAC name of 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol (CID 101492039) is 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol.
What is the SMILES notation for 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol?
The canonical SMILES for 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol is COc1ccc(CO[C@@H]2C=C[C@@](CCO)(c3ccc4c(c3)OCO4)[C@H]3OC(C)(C)O[C@@H]23)cc1.
What is the InChIKey of 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol?
The InChIKey is FRFPHTOEZWIEKK-BPEMXEAKSA-N. The full InChI is InChI=1S/C26H30O7/c1-25(2)32-23-21(29-15-17-4-7-19(28-3)8-5-17)10-11-26(12-13-27,24(23)33-25)18-6-9-20-22(14-18)31-16-30-20/h4-11,14,21,23-24,27H,12-13,15-16H2,1-3H3/t21-,23+,24+,26-/m1/s1.
What are the key properties of 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol?
2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol has a molecular weight of 454.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7R,7aS)-4-(1,3-benzodioxol-5-yl)-7-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-yl]ethanol is sourced from PubChem (CID 101492039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).