[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate

C21H28O7S — CID 73348184

IUPAC[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CCC13)O[C@H]4O[C@]2(C)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-14-9-10-17-19(2,13-24-29(22,23)15-7-5-4-6-8-15)25-18-21(17)16(14)11-12-20(3,26-18)27-28-21/h4-8,14,16-18H,9-13H2,1-3H3/t14-,16?,17+,18-,19-,20+,21-/m1/s1
InChIKeyMYWARXURNXBVAR-BXLKAVRNSA-N
MW424.52 g/mol
LogP3.40
Rot. Bonds4

About [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate

[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate (PubChem CID 73348184) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate
PubChem CID73348184
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CCC13)O[C@H]4O[C@]2(C)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-14-9-10-17-19(2,13-24-29(22,23)15-7-5-4-6-8-15)25-18-21(17)16(14)11-12-20(3,26-18)27-28-21/h4-8,14,16-18H,9-13H2,1-3H3/t14-,16?,17+,18-,19-,20+,21-/m1/s1
InChIKeyMYWARXURNXBVAR-BXLKAVRNSA-N
XLogP3.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate with MolForge

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Related Compounds

O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
CID 10409843
(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 44576376
S-phenyl (1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecane-9-carbothioate
CID 10340359
[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate
CID 129215101
(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101165374
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
5-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]furan-2-carboxylic acid
CID 176697368
(2S)-2-phenyl-2-[[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetonitrile
CID 101088927
1-phenyl-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 11079571
(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
CID 176697262

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate?
The IUPAC name of [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate (CID 73348184) is [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate.
What is the SMILES notation for [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate?
The canonical SMILES for [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate is C[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CCC13)O[C@H]4O[C@]2(C)COS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate?
The InChIKey is MYWARXURNXBVAR-BXLKAVRNSA-N. The full InChI is InChI=1S/C21H28O7S/c1-14-9-10-17-19(2,13-24-29(22,23)15-7-5-4-6-8-15)25-18-21(17)16(14)11-12-20(3,26-18)27-28-21/h4-8,14,16-18H,9-13H2,1-3H3/t14-,16?,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate?
[(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate has a molecular weight of 424.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8S,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl benzenesulfonate is sourced from PubChem (CID 73348184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).