(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C29H34N2O6 — CID 118642481

IUPAC(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H34N2O6/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3/t24-,26-,27-,28+,29+/m1/s1
InChIKeyVNICMAGUTSLKLJ-KMGUSPSJSA-N
MW506.60 g/mol
LogP2.78
Rot. Bonds9

About (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 118642481) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID118642481
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H34N2O6/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3/t24-,26-,27-,28+,29+/m1/s1
InChIKeyVNICMAGUTSLKLJ-KMGUSPSJSA-N
XLogP2.78
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 118642481) is (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1ccc([C@@]23Oc4cc(OCCCCN)cc(OC)c4[C@]2(O)[C@H](O)[C@H](N)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is VNICMAGUTSLKLJ-KMGUSPSJSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-34-20-12-10-19(11-13-20)29-24(18-8-4-3-5-9-18)26(31)27(32)28(29,33)25-22(35-2)16-21(17-23(25)37-29)36-15-7-6-14-30/h3-5,8-13,16-17,24,26-27,32-33H,6-7,14-15,30-31H2,1-2H3/t24-,26-,27-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 506.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3aR,8bS)-2-amino-6-(4-aminobutoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 118642481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).