[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate

C37H51NO7S — CID 10985165

IUPAC[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
SMILESCc1cc(C)c(N([C@H]2[C@H]3CC[C@@](C)([C@H]2OC(=O)CC(=O)CCC(C(C)C)C2OCCO2)C3(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C37H51NO7S/c1-23(2)29(35-43-18-19-44-35)15-14-27(39)22-31(40)45-34-33(30-16-17-37(34,8)36(30,6)7)38(32-25(4)20-24(3)21-26(32)5)46(41,42)28-12-10-9-11-13-28/h9-13,20-21,23,29-30,33-35H,14-19,22H2,1-8H3/t29?,30-,33+,34+,37+/m1/s1
InChIKeyAWPMECZBIFERFU-MFVQSTIXSA-N
MW653.88 g/mol
LogP6.93
Rot. Bonds12

About [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate

[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate (PubChem CID 10985165) has the molecular formula C37H51NO7S and a molecular weight of 653.88 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
PubChem CID10985165
Molecular FormulaC37H51NO7S
Molecular Weight653.88 g/mol
Exact Mass653.34
IUPAC Name[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
SMILESCc1cc(C)c(N([C@H]2[C@H]3CC[C@@](C)([C@H]2OC(=O)CC(=O)CCC(C(C)C)C2OCCO2)C3(C)C)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C37H51NO7S/c1-23(2)29(35-43-18-19-44-35)15-14-27(39)22-31(40)45-34-33(30-16-17-37(34,8)36(30,6)7)38(32-25(4)20-24(3)21-26(32)5)46(41,42)28-12-10-9-11-13-28/h9-13,20-21,23,29-30,33-35H,14-19,22H2,1-8H3/t29?,30-,33+,34+,37+/m1/s1
InChIKeyAWPMECZBIFERFU-MFVQSTIXSA-N
XLogP6.93
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate?
The IUPAC name of [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate (CID 10985165) is [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate.
What is the SMILES notation for [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate?
The canonical SMILES for [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate is Cc1cc(C)c(N([C@H]2[C@H]3CC[C@@](C)([C@H]2OC(=O)CC(=O)CCC(C(C)C)C2OCCO2)C3(C)C)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate?
The InChIKey is AWPMECZBIFERFU-MFVQSTIXSA-N. The full InChI is InChI=1S/C37H51NO7S/c1-23(2)29(35-43-18-19-44-35)15-14-27(39)22-31(40)45-34-33(30-16-17-37(34,8)36(30,6)7)38(32-25(4)20-24(3)21-26(32)5)46(41,42)28-12-10-9-11-13-28/h9-13,20-21,23,29-30,33-35H,14-19,22H2,1-8H3/t29?,30-,33+,34+,37+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate?
[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate has a molecular weight of 653.88 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate is sourced from PubChem (CID 10985165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).