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

C29H32O7SSe — CID 134882430

IUPACmethyl (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
SMILESCOC(=O)[C@]12CC[C@@H]3OC(=O)C[C@@]3(CC([Se]c3ccccc3)C1(C)C)C2O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32O7SSe/c1-27(2)23(38-21-12-8-5-9-13-21)18-28-19-24(30)36-22(28)14-15-29(27,26(31)34-3)25(28)35-16-17-37(32,33)20-10-6-4-7-11-20/h4-13,16-17,22-23,25H,14-15,18-19H2,1-3H3/b17-16+/t22-,23?,25?,28+,29+/m0/s1
InChIKeyFYDZASGXDJDPLY-DBIMRHGBSA-N
MW603.60 g/mol
LogP3.82
Rot. Bonds7

About 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

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 (PubChem CID 134882430) has the molecular formula C29H32O7SSe and a molecular weight of 603.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134882430
Molecular FormulaC29H32O7SSe
Molecular Weight603.60 g/mol
Exact Mass604.10
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CC[C@@H]3OC(=O)C[C@@]3(CC([Se]c3ccccc3)C1(C)C)C2O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32O7SSe/c1-27(2)23(38-21-12-8-5-9-13-21)18-28-19-24(30)36-22(28)14-15-29(27,26(31)34-3)25(28)35-16-17-37(32,33)20-10-6-4-7-11-20/h4-13,16-17,22-23,25H,14-15,18-19H2,1-3H3/b17-16+/t22-,23?,25?,28+,29+/m0/s1
InChIKeyFYDZASGXDJDPLY-DBIMRHGBSA-N
XLogP3.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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,10R,12S)-12-[(E)-2-(benzenesulfonyl)ethenoxy]-9,9-dimethyl-3-oxo-10-phenylselanyl-4-oxatricyclo[6.3.1.01,5]dodecane-8-carboxylate
CID 11028405
(1R,2S,6R,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 11060779
methyl (1R,5S,8R,10R,11R,13S)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 11091587
Methyl 6-acetyloxy-7-(benzenesulfonyl)-2,2,5-trimethyl-9-oxobicyclo[3.3.1]nonane-1-carboxylate
CID 12194200
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
(1R,2S,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 177541873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CC[C@@H]3OC(=O)C[C@@]3(CC([Se]c3ccccc3)C1(C)C)C2O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FYDZASGXDJDPLY-DBIMRHGBSA-N. The full InChI is InChI=1S/C29H32O7SSe/c1-27(2)23(38-21-12-8-5-9-13-21)18-28-19-24(30)36-22(28)14-15-29(27,26(31)34-3)25(28)35-16-17-37(32,33)20-10-6-4-7-11-20/h4-13,16-17,22-23,25H,14-15,18-19H2,1-3H3/b17-16+/t22-,23?,25?,28+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134882430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).