(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

C26H36O7S — CID 11329362

IUPAC(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
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@]3(O)[C@H](S(=O)(=O)c4ccccc4)CC[C@]3(C(=O)O)[C@@H]2O1
InChIInChI=1S/C26H36O7S/c1-15(2)18-10-9-16(14-32-3)21-19-13-26(29)20(34(30,31)17-7-5-4-6-8-17)11-12-25(26,24(27)28)23(33-19)22(18)21/h4-8,15-16,18-23,29H,9-14H2,1-3H3,(H,27,28)/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyDFIBGZZBNGSHJQ-YXRXUGDOSA-N
MW492.63 g/mol
LogP3.16
Rot. Bonds6

About (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

(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 (PubChem CID 11329362) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11329362
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name(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
SMILESCOC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@]3(O)[C@H](S(=O)(=O)c4ccccc4)CC[C@]3(C(=O)O)[C@@H]2O1
InChIInChI=1S/C26H36O7S/c1-15(2)18-10-9-16(14-32-3)21-19-13-26(29)20(34(30,31)17-7-5-4-6-8-17)11-12-25(26,24(27)28)23(33-19)22(18)21/h4-8,15-16,18-23,29H,9-14H2,1-3H3,(H,27,28)/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyDFIBGZZBNGSHJQ-YXRXUGDOSA-N
XLogP3.16
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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 (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
(1S,2R,3R,4R,7S,8S,9R,11R,12R)-12-(benzenesulfonyl)-7-(methoxymethyl)-4-propan-2-yl-16,17-dioxapentacyclo[9.3.2.12,9.01,11.03,8]heptadecan-15-one
CID 101151423

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@]3(O)[C@H](S(=O)(=O)c4ccccc4)CC[C@]3(C(=O)O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is DFIBGZZBNGSHJQ-YXRXUGDOSA-N. The full InChI is InChI=1S/C26H36O7S/c1-15(2)18-10-9-16(14-32-3)21-19-13-26(29)20(34(30,31)17-7-5-4-6-8-17)11-12-25(26,24(27)28)23(33-19)22(18)21/h4-8,15-16,18-23,29H,9-14H2,1-3H3,(H,27,28)/t16-,18-,19-,20-,21-,22-,23-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.63 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11329362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).