[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate

C30H29NO10S — CID 66560959

IUPAC[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)O/N=C2/c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]23)OCO4)cc1
InChIInChI=1S/C30H29NO10S/c1-5-16-6-8-18(9-7-16)42(33,34)41-31-28-20-13-23-22(39-15-40-23)12-19(20)26(27-21(28)14-38-30(27)32)17-10-24(35-2)29(37-4)25(11-17)36-3/h6-13,21,26-27H,5,14-15H2,1-4H3/b31-28-/t21-,26+,27+/m0/s1
InChIKeyMFMSPEOPXBYZTI-WNAXMLDTSA-N
MW595.63 g/mol
LogP4.05
Rot. Bonds8

About [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate

[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate (PubChem CID 66560959) has the molecular formula C30H29NO10S and a molecular weight of 595.63 g/mol. Its IUPAC name is [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate
PubChem CID66560959
Molecular FormulaC30H29NO10S
Molecular Weight595.63 g/mol
Exact Mass595.15
IUPAC Name[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)O/N=C2/c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]23)OCO4)cc1
InChIInChI=1S/C30H29NO10S/c1-5-16-6-8-18(9-7-16)42(33,34)41-31-28-20-13-23-22(39-15-40-23)12-19(20)26(27-21(28)14-38-30(27)32)17-10-24(35-2)29(37-4)25(11-17)36-3/h6-13,21,26-27H,5,14-15H2,1-4H3/b31-28-/t21-,26+,27+/m0/s1
InChIKeyMFMSPEOPXBYZTI-WNAXMLDTSA-N
XLogP4.05
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate with MolForge

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Related Compounds

(5aR,8aS,9S)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
CID 11384371
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5S,5aR,8aR,9S)-5-phenylmethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 15168370
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223
(5S,5aS,9R)-5-azido-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11091438
(5aR,8aR,9R)-5-prop-2-enoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10813588
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413

Frequently Asked Questions

What is the IUPAC name of [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate?
The IUPAC name of [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate (CID 66560959) is [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate.
What is the SMILES notation for [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate?
The canonical SMILES for [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)O/N=C2/c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]23)OCO4)cc1.
What is the InChIKey of [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate?
The InChIKey is MFMSPEOPXBYZTI-WNAXMLDTSA-N. The full InChI is InChI=1S/C30H29NO10S/c1-5-16-6-8-18(9-7-16)42(33,34)41-31-28-20-13-23-22(39-15-40-23)12-19(20)26(27-21(28)14-38-30(27)32)17-10-24(35-2)29(37-4)25(11-17)36-3/h6-13,21,26-27H,5,14-15H2,1-4H3/b31-28-/t21-,26+,27+/m0/s1.
What are the key properties of [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate?
[(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate has a molecular weight of 595.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5aS,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-ylidene]amino] 4-ethylbenzenesulfonate is sourced from PubChem (CID 66560959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).