(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C20H26O8S — CID 11189510

IUPAC(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)OC[C@@H]2O[C@@]3(CO/C=C/S(=O)(=O)c4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C20H26O8S/c1-18(2)24-12-15-16(26-18)17-20(25-15,28-19(3,4)27-17)13-23-10-11-29(21,22)14-8-6-5-7-9-14/h5-11,15-17H,12-13H2,1-4H3/b11-10+/t15-,16+,17-,20-/m0/s1
InChIKeySAEGPYAZMBJULD-RWQXAHCASA-N
MW426.49 g/mol
LogP2.35
Rot. Bonds5

About (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 11189510) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID11189510
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)OC[C@@H]2O[C@@]3(CO/C=C/S(=O)(=O)c4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C20H26O8S/c1-18(2)24-12-15-16(26-18)17-20(25-15,28-19(3,4)27-17)13-23-10-11-29(21,22)14-8-6-5-7-9-14/h5-11,15-17H,12-13H2,1-4H3/b11-10+/t15-,16+,17-,20-/m0/s1
InChIKeySAEGPYAZMBJULD-RWQXAHCASA-N
XLogP2.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(3aS,4R,6R,6aS)-4-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(phenylthio)tetrahydrofuro[3,4-d][1,3]dioxole
CID 11783137
(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14332316
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(E,1S)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914460
(E,1R)-3-(benzenesulfonyl)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-ol
CID 14914461
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134878523
[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzenesulfonate
CID 134969755
(3aS,4S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 135072536

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 11189510) is (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is CC1(C)OC[C@@H]2O[C@@]3(CO/C=C/S(=O)(=O)c4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is SAEGPYAZMBJULD-RWQXAHCASA-N. The full InChI is InChI=1S/C20H26O8S/c1-18(2)24-12-15-16(26-18)17-20(25-15,28-19(3,4)27-17)13-23-10-11-29(21,22)14-8-6-5-7-9-14/h5-11,15-17H,12-13H2,1-4H3/b11-10+/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
(1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 426.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S)-6-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 11189510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).