(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene

C24H32O4S — CID 11101789

IUPAC(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene
SMILESCC1=C2C(S(=O)(=O)c3ccccc3)C/C(C)=C\[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C24H32O4S/c1-16-14-19(29(25,26)18-10-8-7-9-11-18)21-17(2)12-13-24(22(21,3)4)20(15-16)27-23(5,6)28-24/h7-11,15,19-20H,12-14H2,1-6H3/b16-15-/t19?,20-,24+/m0/s1
InChIKeyBVRZGSCCVCBTAN-QMXDKHTRSA-N
MW416.58 g/mol
LogP5.21
Rot. Bonds2

About (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene

(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene (PubChem CID 11101789) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene.

Molecular Properties

Compound Name(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene
PubChem CID11101789
Molecular FormulaC24H32O4S
Molecular Weight416.58 g/mol
Exact Mass416.20
IUPAC Name(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene
SMILESCC1=C2C(S(=O)(=O)c3ccccc3)C/C(C)=C\[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C24H32O4S/c1-16-14-19(29(25,26)18-10-8-7-9-11-18)21-17(2)12-13-24(22(21,3)4)20(15-16)27-23(5,6)28-24/h7-11,15,19-20H,12-14H2,1-6H3/b16-15-/t19?,20-,24+/m0/s1
InChIKeyBVRZGSCCVCBTAN-QMXDKHTRSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
[(4'aS,5'R,8'S,9'Z,10'aS)-5'-(benzenesulfonyl)-7',7',10'a-trimethylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8-hexahydro-1H-benzo[8]annulene]-8'-yl]oxy-tert-butyl-dimethylsilane
CID 10602409
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
9'-Methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
CID 134832528
[(1S,6S,7S)-8-(benzenesulfonyl)-6,7-dimethoxy-1-(2-methoxyethoxymethoxy)octyl]benzene
CID 134886622
[(E)-9-(benzenesulfonyl)-8-(1-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887243
[(E)-9-(benzenesulfonyl)-8-(methoxymethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-enyl] acetate
CID 134887452
4-[3-(4-Tert-butylphenyl)sulfonylphenyl]-4-ethyl-2,2-dimethyl-1,3-dioxolane
CID 19883612
2-[1-[2-(Benzenesulfonyl)ethyl]cyclopropyl]-2-heptyl-1,3-dioxolane
CID 22042325
2-[1-[2-(Benzenesulfonyl)ethyl]cyclopropyl]-2-hexyl-1,3-dioxolane
CID 22042430
2-[1-[2-(Benzenesulfonyl)ethyl]cyclopropyl]-2-pentyl-1,3-dioxolane
CID 22042462
9-(Benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 57263127

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene?
The IUPAC name of (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene (CID 11101789) is (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene.
What is the SMILES notation for (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene?
The canonical SMILES for (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene is CC1=C2C(S(=O)(=O)c3ccccc3)C/C(C)=C\[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C.
What is the InChIKey of (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene?
The InChIKey is BVRZGSCCVCBTAN-QMXDKHTRSA-N. The full InChI is InChI=1S/C24H32O4S/c1-16-14-19(29(25,26)18-10-8-7-9-11-18)21-17(2)12-13-24(22(21,3)4)20(15-16)27-23(5,6)28-24/h7-11,15,19-20H,12-14H2,1-6H3/b16-15-/t19?,20-,24+/m0/s1.
What are the key properties of (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene?
(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene has a molecular weight of 416.58 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene is sourced from PubChem (CID 11101789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).