2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate

C31H41NO10Si — CID 11204320

IUPAC2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate
SMILESCOCCOC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O[Si](C)(C)C(C)(C)C)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C31H41NO10Si/c1-31(2,3)43(7,8)42-28-23(36-5)11-17(12-24(28)37-6)25-18-13-21-22(41-16-40-21)14-19(18)27(20-15-39-29(33)26(20)25)32-30(34)38-10-9-35-4/h11-14,20,25-27H,9-10,15-16H2,1-8H3,(H,32,34)/t20-,25+,26-,27+/m0/s1
InChIKeyFLSNTXYCENHKOZ-ULBKPHCJSA-N
MW615.75 g/mol
LogP5.16
Rot. Bonds9

About 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate

2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate (PubChem CID 11204320) has the molecular formula C31H41NO10Si and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate
PubChem CID11204320
Molecular FormulaC31H41NO10Si
Molecular Weight615.75 g/mol
Exact Mass615.25
IUPAC Name2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate
SMILESCOCCOC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O[Si](C)(C)C(C)(C)C)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C31H41NO10Si/c1-31(2,3)43(7,8)42-28-23(36-5)11-17(12-24(28)37-6)25-18-13-21-22(41-16-40-21)14-19(18)27(20-15-39-29(33)26(20)25)32-30(34)38-10-9-35-4/h11-14,20,25-27H,9-10,15-16H2,1-8H3,(H,32,34)/t20-,25+,26-,27+/m0/s1
InChIKeyFLSNTXYCENHKOZ-ULBKPHCJSA-N
XLogP5.16
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate with MolForge

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Related Compounds

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]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71518877
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
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(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
3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
CID 91368632
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-bromo-2,4-dihydroxybenzamide
CID 71626166
N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 58018218
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]carbamothioyl]benzamide
CID 44512200
(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
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]carbamothioyl]-2-bromobenzamide
CID 44512262
(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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate (CID 11204320) is 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate is COCCOC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O[Si](C)(C)C(C)(C)C)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3.
What is the InChIKey of 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate?
The InChIKey is FLSNTXYCENHKOZ-ULBKPHCJSA-N. The full InChI is InChI=1S/C31H41NO10Si/c1-31(2,3)43(7,8)42-28-23(36-5)11-17(12-24(28)37-6)25-18-13-21-22(41-16-40-21)14-19(18)27(20-15-39-29(33)26(20)25)32-30(34)38-10-9-35-4/h11-14,20,25-27H,9-10,15-16H2,1-8H3,(H,32,34)/t20-,25+,26-,27+/m0/s1.
What are the key properties of 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate?
2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate has a molecular weight of 615.75 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamate is sourced from PubChem (CID 11204320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).