methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate

C27H38O7S — CID 101151422

IUPACmethyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@](CCCS(=O)(=O)c3ccccc3)(C(=O)OC)[C@@H]2O1
InChIInChI=1S/C27H38O7S/c1-17(2)20-12-11-18(16-32-3)23-21-15-22(28)27(26(29)33-4,25(34-21)24(20)23)13-8-14-35(30,31)19-9-6-5-7-10-19/h5-7,9-10,17-18,20-21,23-25H,8,11-16H2,1-4H3/t18-,20-,21-,23-,24-,25-,27-/m1/s1
InChIKeyYAROAZZLPAZZAV-MMILXJASSA-N
MW506.66 g/mol
LogP3.70
Rot. Bonds9

About methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate

methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate (PubChem CID 101151422) has the molecular formula C27H38O7S and a molecular weight of 506.66 g/mol. Its IUPAC name is methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate
PubChem CID101151422
Molecular FormulaC27H38O7S
Molecular Weight506.66 g/mol
Exact Mass506.23
IUPAC Namemethyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@](CCCS(=O)(=O)c3ccccc3)(C(=O)OC)[C@@H]2O1
InChIInChI=1S/C27H38O7S/c1-17(2)20-12-11-18(16-32-3)23-21-15-22(28)27(26(29)33-4,25(34-21)24(20)23)13-8-14-35(30,31)19-9-6-5-7-10-19/h5-7,9-10,17-18,20-21,23-25H,8,11-16H2,1-4H3/t18-,20-,21-,23-,24-,25-,27-/m1/s1
InChIKeyYAROAZZLPAZZAV-MMILXJASSA-N
XLogP3.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,5S,8R,10R,11R)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 134882429
methyl (1S,5S,8R)-12-[(E)-2-(benzenesulfonyl)ethenoxy]-9,9-dimethyl-3-oxo-10-phenylselanyl-4-oxatricyclo[6.3.1.01,5]dodecane-8-carboxylate
CID 134882430
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338
methyl (1S,11R,12R,13S,15R)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 10574680
methyl (1R,5S)-1-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10591801
methyl (1R,2S,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10591802
methyl (1R,2R,5S)-2-methyl-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10591803
methyl (1S,11R,12S,14R,15S)-12-methyl-16-oxo-14-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 10622545
methyl (1S,5R)-3-oxo-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10638364
methyl (1R,5R)-3-oxo-5-(phenylsulfanylmethyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10641475
methyl (1R,5R,6S)-5-methyl-3-oxo-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10662435
methyl (1R,5S)-3-oxo-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10709786

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate?
The IUPAC name of methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate (CID 101151422) is methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate is COC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@](CCCS(=O)(=O)c3ccccc3)(C(=O)OC)[C@@H]2O1.
What is the InChIKey of methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate?
The InChIKey is YAROAZZLPAZZAV-MMILXJASSA-N. The full InChI is InChI=1S/C27H38O7S/c1-17(2)20-12-11-18(16-32-3)23-21-15-22(28)27(26(29)33-4,25(34-21)24(20)23)13-8-14-35(30,31)19-9-6-5-7-10-19/h5-7,9-10,17-18,20-21,23-25H,8,11-16H2,1-4H3/t18-,20-,21-,23-,24-,25-,27-/m1/s1.
What are the key properties of methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate?
methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate has a molecular weight of 506.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,6R,7R,8R,9S)-9-[3-(benzenesulfonyl)propyl]-3-(methoxymethyl)-10-oxo-6-propan-2-yl-12-oxatricyclo[6.3.1.02,7]dodecane-9-carboxylate is sourced from PubChem (CID 101151422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).