(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene

C26H36O4S — CID 10575308

IUPAC(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene
SMILESCCCCCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C1OC(C)(C)OC12
InChIInChI=1S/C26H36O4S/c1-5-6-7-8-9-10-11-21-20-16-17-22(24-23(20)29-26(3,4)30-24)25(21)31(27,28)19-14-12-18(2)13-15-19/h12-17,20,22-24H,5-11H2,1-4H3/t20-,22-,23?,24?/m1/s1
InChIKeySXRXQOJRQXYKAU-PZEZIAQESA-N
MW444.64 g/mol
LogP6.11
Rot. Bonds9

About (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene

(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene (PubChem CID 10575308) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene.

Molecular Properties

Compound Name(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene
PubChem CID10575308
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene
SMILESCCCCCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C1OC(C)(C)OC12
InChIInChI=1S/C26H36O4S/c1-5-6-7-8-9-10-11-21-20-16-17-22(24-23(20)29-26(3,4)30-24)25(21)31(27,28)19-14-12-18(2)13-15-19/h12-17,20,22-24H,5-11H2,1-4H3/t20-,22-,23?,24?/m1/s1
InChIKeySXRXQOJRQXYKAU-PZEZIAQESA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
8-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
CID 153404165
6-(2-Methyl-1,3-dioxolan-2-yl)hexyl 4-methylbenzenesulfonate
CID 10641064
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 11123156
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
1,1-Ethylenedioxy-3-propargyl-3-(p-tolylsulfonyl)cyclohexane
CID 129723192
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
Toluene-4-sulfonic acid, 2,2-dimethyl-4-(2-methyl-[1,3]dithian-2-ylmethyl)tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl ester
CID 583684
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10936738
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene?
The IUPAC name of (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene (CID 10575308) is (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene.
What is the SMILES notation for (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene?
The canonical SMILES for (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene is CCCCCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1C1OC(C)(C)OC12.
What is the InChIKey of (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene?
The InChIKey is SXRXQOJRQXYKAU-PZEZIAQESA-N. The full InChI is InChI=1S/C26H36O4S/c1-5-6-7-8-9-10-11-21-20-16-17-22(24-23(20)29-26(3,4)30-24)25(21)31(27,28)19-14-12-18(2)13-15-19/h12-17,20,22-24H,5-11H2,1-4H3/t20-,22-,23?,24?/m1/s1.
What are the key properties of (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene?
(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene has a molecular weight of 444.64 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene is sourced from PubChem (CID 10575308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).