(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride

C26H33ClN2O7 — CID 45264366

IUPAC(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)N(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
InChIInChI=1S/C26H32N2O7.ClH/c1-27(2)28(3)7-6-15-16-10-19-20(35-13-34-19)11-17(16)23(24-18(15)12-33-26(24)30)14-8-21(31-4)25(29)22(9-14)32-5;/h8-11,15,18,23-24,29H,6-7,12-13H2,1-5H3;1H/t15-,18?,23-,24+;/m1./s1
InChIKeyLXHSRDIADPWOMZ-SNZJCVSMSA-N
MW521.01 g/mol
LogP3.38
Rot. Bonds7

About (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride

(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride (PubChem CID 45264366) has the molecular formula C26H33ClN2O7 and a molecular weight of 521.01 g/mol. Its IUPAC name is (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride.

Molecular Properties

Compound Name(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
PubChem CID45264366
Molecular FormulaC26H33ClN2O7
Molecular Weight521.01 g/mol
Exact Mass520.20
IUPAC Name(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)N(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
InChIInChI=1S/C26H32N2O7.ClH/c1-27(2)28(3)7-6-15-16-10-19-20(35-13-34-19)11-17(16)23(24-18(15)12-33-26(24)30)14-8-21(31-4)25(29)22(9-14)32-5;/h8-11,15,18,23-24,29H,6-7,12-13H2,1-5H3;1H/t15-,18?,23-,24+;/m1./s1
InChIKeyLXHSRDIADPWOMZ-SNZJCVSMSA-N
XLogP3.38
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride?
The IUPAC name of (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride (CID 45264366) is (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride.
What is the SMILES notation for (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride?
The canonical SMILES for (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride is COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)N(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl.
What is the InChIKey of (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride?
The InChIKey is LXHSRDIADPWOMZ-SNZJCVSMSA-N. The full InChI is InChI=1S/C26H32N2O7.ClH/c1-27(2)28(3)7-6-15-16-10-19-20(35-13-34-19)11-17(16)23(24-18(15)12-33-26(24)30)14-8-21(31-4)25(29)22(9-14)32-5;/h8-11,15,18,23-24,29H,6-7,12-13H2,1-5H3;1H/t15-,18?,23-,24+;/m1./s1.
What are the key properties of (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride?
(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride has a molecular weight of 521.01 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride is sourced from PubChem (CID 45264366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).