[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C29H37NO9S — CID 102575228

IUPAC[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)N(Cc3ccccc3)O2)cc1
InChIInChI=1S/C29H37NO9S/c1-18-11-13-21(14-12-18)40(31,32)33-17-20-15-22(30(39-20)16-19-9-7-6-8-10-19)23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h6-14,20,22-27H,15-17H2,1-5H3/t20-,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyQQRPPJHMANRCML-ANLMKTBBSA-N
MW575.68 g/mol
LogP3.67
Rot. Bonds7

About [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 102575228) has the molecular formula C29H37NO9S and a molecular weight of 575.68 g/mol. Its IUPAC name is [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID102575228
Molecular FormulaC29H37NO9S
Molecular Weight575.68 g/mol
Exact Mass575.22
IUPAC Name[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)N(Cc3ccccc3)O2)cc1
InChIInChI=1S/C29H37NO9S/c1-18-11-13-21(14-12-18)40(31,32)33-17-20-15-22(30(39-20)16-19-9-7-6-8-10-19)23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h6-14,20,22-27H,15-17H2,1-5H3/t20-,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyQQRPPJHMANRCML-ANLMKTBBSA-N
XLogP3.67
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 102575228) is [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)N(Cc3ccccc3)O2)cc1.
What is the InChIKey of [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QQRPPJHMANRCML-ANLMKTBBSA-N. The full InChI is InChI=1S/C29H37NO9S/c1-18-11-13-21(14-12-18)40(31,32)33-17-20-15-22(30(39-20)16-19-9-7-6-8-10-19)23-24-25(36-28(2,3)35-24)26-27(34-23)38-29(4,5)37-26/h6-14,20,22-27H,15-17H2,1-5H3/t20-,22+,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 575.68 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).