(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

C20H26O8S — CID 14914460

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O8S/c1-19(2)25-15-14(24-18-17(16(15)26-19)27-20(3,4)28-18)13(21)10-11-29(22,23)12-8-6-5-7-9-12/h5-11,13-18,21H,1-4H3/b11-10+/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyMIISZTMRNYDSEM-AOLBXENASA-N
MW426.49 g/mol
LogP1.73
Rot. Bonds4

About (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

(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 (PubChem CID 14914460) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14914460
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O8S/c1-19(2)25-15-14(24-18-17(16(15)26-19)27-20(3,4)28-18)13(21)10-11-29(22,23)12-8-6-5-7-9-12/h5-11,13-18,21H,1-4H3/b11-10+/t13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyMIISZTMRNYDSEM-AOLBXENASA-N
XLogP1.73
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(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
(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
(3aR,5S,6S,7aS)-5-(benzenesulfinyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 134882902
(4S,4aS,5S,6S,7aS)-4-[(1S,2E,4E)-6-(benzenesulfinyl)-1-hydroxyhexa-2,4-dienyl]-6-ethyl-2,2,4a,5-tetramethyl-6,7a-dihydro-4H-furo[2,3-d][1,3]dioxin-5-ol
CID 145994817
(1R,2S,6S,8S)-6-[[(Z)-2-(benzenesulfonyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 164684857
(2R,3R,4S,5S,6R)-2-(((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-(phenylsulfonyl)ethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 164889167
(2S,3R,4S,5R,6R)-2-(((2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-(phenylsulfonyl)ethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 164889197
[(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 11142024
[(4R,6R,6aR)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 21858363
(4-methylphenyl)sulfonyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 20689669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MIISZTMRNYDSEM-AOLBXENASA-N. The full InChI is InChI=1S/C20H26O8S/c1-19(2)25-15-14(24-18-17(16(15)26-19)27-20(3,4)28-18)13(21)10-11-29(22,23)12-8-6-5-7-9-12/h5-11,13-18,21H,1-4H3/b11-10+/t13-,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14914460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).