[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate

C18H22O6S — CID 177461269

IUPAC[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3CCC4C2OC2(C)OC(O)C3C42)cc1
InChIInChI=1S/C18H22O6S/c1-9-3-5-10(6-4-9)25(20,21)24-16-11-7-8-12-14-13(11)17(19)23-18(14,2)22-15(12)16/h3-6,11-17,19H,7-8H2,1-2H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1
InChIKeyPHKAMRZVMBQLCC-OLUJWQSMSA-N
MW366.44 g/mol
LogP1.80
Rot. Bonds3

About [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate

[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 177461269) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
PubChem CID177461269
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3CCC4C2OC2(C)OC(O)C3C42)cc1
InChIInChI=1S/C18H22O6S/c1-9-3-5-10(6-4-9)25(20,21)24-16-11-7-8-12-14-13(11)17(19)23-18(14,2)22-15(12)16/h3-6,11-17,19H,7-8H2,1-2H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1
InChIKeyPHKAMRZVMBQLCC-OLUJWQSMSA-N
XLogP1.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
(4-Hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-2-yl)methyl 4-methylbenzenesulfonate
CID 20078955
[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate
CID 54121690
(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
(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
actinium;[(3S,10R,13R)-12-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 145843649
3-(1,4-Dioxaspiro[4.5]decan-8-yl)-1,4-dioxaspiro[4.5]decan-8-ol;4-methylbenzenesulfonic acid
CID 157749057

Frequently Asked Questions

What is the IUPAC name of [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate (CID 177461269) is [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C3CCC4C2OC2(C)OC(O)C3C42)cc1.
What is the InChIKey of [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is PHKAMRZVMBQLCC-OLUJWQSMSA-N. The full InChI is InChI=1S/C18H22O6S/c1-9-3-5-10(6-4-9)25(20,21)24-16-11-7-8-12-14-13(11)17(19)23-18(14,2)22-15(12)16/h3-6,11-17,19H,7-8H2,1-2H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1.
What are the key properties of [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate?
[(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9S)-4-hydroxy-6-methyl-5,7-dioxatetracyclo[6.4.0.02,6.03,10]dodecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 177461269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).