[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate

C19H24O6S — CID 10883418

IUPAC[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3CC[C@H]4[C@@H]2O[C@@]2(C)O[C@](C)(O)[C@@H]3[C@@H]42)cc1
InChIInChI=1S/C19H24O6S/c1-10-4-6-11(7-5-10)26(21,22)24-17-12-8-9-13-15-14(12)18(2,20)25-19(15,3)23-16(13)17/h4-7,12-17,20H,8-9H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19-/m0/s1
InChIKeyCRWHVCBLMIIKTC-DMPCJOICSA-N
MW380.46 g/mol
LogP2.19
Rot. Bonds3

About [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate

[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 10883418) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
PubChem CID10883418
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Name[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H]3CC[C@H]4[C@@H]2O[C@@]2(C)O[C@](C)(O)[C@@H]3[C@@H]42)cc1
InChIInChI=1S/C19H24O6S/c1-10-4-6-11(7-5-10)26(21,22)24-17-12-8-9-13-15-14(12)18(2,20)25-19(15,3)23-16(13)17/h4-7,12-17,20H,8-9H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19-/m0/s1
InChIKeyCRWHVCBLMIIKTC-DMPCJOICSA-N
XLogP2.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-Oxatricyclo[4.3.1.03,7]decan-2-yl 4-methylbenzenesulfonate
CID 275584
[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate
CID 135020012
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012298
[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
CID 177461269
(4-Hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-2-yl)methyl 4-methylbenzenesulfonate
CID 20078955
(13-Hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl) 4-methylbenzenesulfonate
CID 57667247
[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 87558983
2-[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethyl 4-methylbenzenesulfonate
CID 88279470
(5-Ethyl-4-hydroxy-6-oxabicyclo[3.2.1]octan-2-yl)methyl 4-methylbenzenesulfonate
CID 88435243
[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
CID 88883978
[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
CID 89195072
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 122417920

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate (CID 10883418) is [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3CC[C@H]4[C@@H]2O[C@@]2(C)O[C@](C)(O)[C@@H]3[C@@H]42)cc1.
What is the InChIKey of [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is CRWHVCBLMIIKTC-DMPCJOICSA-N. The full InChI is InChI=1S/C19H24O6S/c1-10-4-6-11(7-5-10)26(21,22)24-17-12-8-9-13-15-14(12)18(2,20)25-19(15,3)23-16(13)17/h4-7,12-17,20H,8-9H2,1-3H3/t12-,13+,14-,15+,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
[(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 380.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,6S,8S,9S,10S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10883418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).