[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate

C21H22O8S — CID 101371360

IUPAC[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4O[C@@H]2[C@H](O)[C@H](O4)[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C21H22O8S/c1-12-7-9-14(10-8-12)30(23,24)29-20-17-15(22)16-18(19(20)28-21(26-16)27-17)25-11-13-5-3-2-4-6-13/h2-10,15-22H,11H2,1H3/t15-,16+,17-,18-,19+,20+,21?/m1/s1
InChIKeyKXNMQSNQSQYFGC-VLEJQQDSSA-N
MW434.47 g/mol
LogP1.50
Rot. Bonds6

About [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate

[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate (PubChem CID 101371360) has the molecular formula C21H22O8S and a molecular weight of 434.47 g/mol. Its IUPAC name is [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
PubChem CID101371360
Molecular FormulaC21H22O8S
Molecular Weight434.47 g/mol
Exact Mass434.10
IUPAC Name[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4O[C@@H]2[C@H](O)[C@H](O4)[C@H]3OCc2ccccc2)cc1
InChIInChI=1S/C21H22O8S/c1-12-7-9-14(10-8-12)30(23,24)29-20-17-15(22)16-18(19(20)28-21(26-16)27-17)25-11-13-5-3-2-4-6-13/h2-10,15-22H,11H2,1H3/t15-,16+,17-,18-,19+,20+,21?/m1/s1
InChIKeyKXNMQSNQSQYFGC-VLEJQQDSSA-N
XLogP1.50
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate (CID 101371360) is [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4O[C@@H]2[C@H](O)[C@H](O4)[C@H]3OCc2ccccc2)cc1.
What is the InChIKey of [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is KXNMQSNQSQYFGC-VLEJQQDSSA-N. The full InChI is InChI=1S/C21H22O8S/c1-12-7-9-14(10-8-12)30(23,24)29-20-17-15(22)16-18(19(20)28-21(26-16)27-17)25-11-13-5-3-2-4-6-13/h2-10,15-22H,11H2,1H3/t15-,16+,17-,18-,19+,20+,21?/m1/s1.
What are the key properties of [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate?
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 434.47 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).