(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

C26H36O7S — CID 11202690

IUPAC(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
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)O)[C@@H]2O1
InChIInChI=1S/C26H36O7S/c1-16(2)19-11-10-17(15-32-3)22-20-14-21(27)26(25(28)29,24(33-20)23(19)22)12-7-13-34(30,31)18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20,22-24H,7,10-15H2,1-3H3,(H,28,29)/t17-,19-,20-,22-,23-,24-,26-/m1/s1
InChIKeyBUXJECKDMXUWHR-DTHQPQDQSA-N
MW492.63 g/mol
LogP3.61
Rot. Bonds9

About (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

(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 (PubChem CID 11202690) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11202690
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name(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
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)O)[C@@H]2O1
InChIInChI=1S/C26H36O7S/c1-16(2)19-11-10-17(15-32-3)22-20-14-21(27)26(25(28)29,24(33-20)23(19)22)12-7-13-34(30,31)18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20,22-24H,7,10-15H2,1-3H3,(H,28,29)/t17-,19-,20-,22-,23-,24-,26-/m1/s1
InChIKeyBUXJECKDMXUWHR-DTHQPQDQSA-N
XLogP3.61
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
CID 134981921
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 (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,11R,12S,15R)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 10788777
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
(1R,2S,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-6-hydroxy-10-(methoxymethyl)-13-propan-2-yl-15-oxatetracyclo[6.6.1.02,6.09,14]pentadecane-2-carboxylic acid
CID 11329362
methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]ethyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]propanoate
CID 11410526
Methyl 7-(benzenesulfonyl)-6-hydroxy-2,2,5-trimethyl-9-oxobicyclo[3.3.1]nonane-1-carboxylate
CID 12194199
methyl (2R)-2-[(3S,4S,4aR,6R,7aS)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propyl]-4-methyl-1,1-dioxo-4a-phenylsulfanyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxathiin-6-yl]butanoate
CID 56933602
methyl (1R,11R,12S,15S)-16-oxo-12-(phenylsulfanylmethyl)-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982336

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is BUXJECKDMXUWHR-DTHQPQDQSA-N. The full InChI is InChI=1S/C26H36O7S/c1-16(2)19-11-10-17(15-32-3)22-20-14-21(27)26(25(28)29,24(33-20)23(19)22)12-7-13-34(30,31)18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20,22-24H,7,10-15H2,1-3H3,(H,28,29)/t17-,19-,20-,22-,23-,24-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11202690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).