(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C30H31NO9 — CID 51032529

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(COCCO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H31NO9/c1-35-24-9-17(10-25(36-2)29(24)33)26-19-11-22-23(40-15-39-22)12-20(19)28(21-14-38-30(34)27(21)26)31-18-5-3-16(4-6-18)13-37-8-7-32/h3-6,9-12,21,26-28,31-33H,7-8,13-15H2,1-2H3/t21-,26+,27-,28+/m0/s1
InChIKeyAWAORDNCJBYLPG-GVQBMFDGSA-N
MW549.58 g/mol
LogP3.73
Rot. Bonds9

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 51032529) has the molecular formula C30H31NO9 and a molecular weight of 549.58 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID51032529
Molecular FormulaC30H31NO9
Molecular Weight549.58 g/mol
Exact Mass549.20
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(COCCO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C30H31NO9/c1-35-24-9-17(10-25(36-2)29(24)33)26-19-11-22-23(40-15-39-22)12-20(19)28(21-14-38-30(34)27(21)26)31-18-5-3-16(4-6-18)13-37-8-7-32/h3-6,9-12,21,26-28,31-33H,7-8,13-15H2,1-2H3/t21-,26+,27-,28+/m0/s1
InChIKeyAWAORDNCJBYLPG-GVQBMFDGSA-N
XLogP3.73
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 51032529) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(COCCO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is AWAORDNCJBYLPG-GVQBMFDGSA-N. The full InChI is InChI=1S/C30H31NO9/c1-35-24-9-17(10-25(36-2)29(24)33)26-19-11-22-23(40-15-39-22)12-20(19)28(21-14-38-30(34)27(21)26)31-18-5-3-16(4-6-18)13-37-8-7-32/h3-6,9-12,21,26-28,31-33H,7-8,13-15H2,1-2H3/t21-,26+,27-,28+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 549.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-hydroxyethoxymethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 51032529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).