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

C23H28O7S — CID 11091587

IUPACmethyl (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
SMILESCOC(=O)[C@@]12CC[C@@H]3OC(=O)C[C@]34C[C@@H]([C@H](CS(=O)(=O)c3ccccc3)O[C@@H]41)C2(C)C
InChIInChI=1S/C23H28O7S/c1-21(2)15-11-22-12-18(24)30-17(22)9-10-23(21,20(25)28-3)19(22)29-16(15)13-31(26,27)14-7-5-4-6-8-14/h4-8,15-17,19H,9-13H2,1-3H3/t15-,16-,17-,19-,22+,23+/m0/s1
InChIKeyCVPIVHGWSFKXEP-UXZVNFLOSA-N
MW448.54 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 11091587) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11091587
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12CC[C@@H]3OC(=O)C[C@]34C[C@@H]([C@H](CS(=O)(=O)c3ccccc3)O[C@@H]41)C2(C)C
InChIInChI=1S/C23H28O7S/c1-21(2)15-11-22-12-18(24)30-17(22)9-10-23(21,20(25)28-3)19(22)29-16(15)13-31(26,27)14-7-5-4-6-8-14/h4-8,15-17,19H,9-13H2,1-3H3/t15-,16-,17-,19-,22+,23+/m0/s1
InChIKeyCVPIVHGWSFKXEP-UXZVNFLOSA-N
XLogP2.53
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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)-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,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate
CID 10763510
(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione
CID 10907716
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
(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-carboxylic acid
CID 11202690
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
Methylsulfonyl 10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecane-3-carboxylate
CID 102004993
(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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CC[C@@H]3OC(=O)C[C@]34C[C@@H]([C@H](CS(=O)(=O)c3ccccc3)O[C@@H]41)C2(C)C.
What is the InChIKey of 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?
The InChIKey is CVPIVHGWSFKXEP-UXZVNFLOSA-N. The full InChI is InChI=1S/C23H28O7S/c1-21(2)15-11-22-12-18(24)30-17(22)9-10-23(21,20(25)28-3)19(22)29-16(15)13-31(26,27)14-7-5-4-6-8-14/h4-8,15-17,19H,9-13H2,1-3H3/t15-,16-,17-,19-,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.54 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11091587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).