(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide

C34H34O8S — CID 10555593

IUPAC(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
SMILESO=S1(=O)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]2(COCc2ccccc2)O1
InChIInChI=1S/C34H34O8S/c35-43(36)41-33-31(39-23-28-17-9-3-10-18-28)30(38-22-27-15-7-2-8-16-27)32(40-24-29-19-11-4-12-20-29)34(33,42-43)25-37-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
InChIKeyKLKLSFMAJSBFCE-RUOAZZEASA-N
MW602.71 g/mol
LogP5.37
Rot. Bonds13

About (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide

(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide (PubChem CID 10555593) has the molecular formula C34H34O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide.

Molecular Properties

Compound Name(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
PubChem CID10555593
Molecular FormulaC34H34O8S
Molecular Weight602.71 g/mol
Exact Mass602.20
IUPAC Name(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
SMILESO=S1(=O)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]2(COCc2ccccc2)O1
InChIInChI=1S/C34H34O8S/c35-43(36)41-33-31(39-23-28-17-9-3-10-18-28)30(38-22-27-15-7-2-8-16-27)32(40-24-29-19-11-4-12-20-29)34(33,42-43)25-37-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
InChIKeyKLKLSFMAJSBFCE-RUOAZZEASA-N
XLogP5.37
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide with MolForge

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Related Compounds

(3aR,4S,5R,6R,6aS)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10746180
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23241381
(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 139851965
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
CID 123841413
CID 123841413
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
CID 101489176
(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
CID 15484325
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide?
The IUPAC name of (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide (CID 10555593) is (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide.
What is the SMILES notation for (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide?
The canonical SMILES for (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide is O=S1(=O)O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@]2(COCc2ccccc2)O1.
What is the InChIKey of (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide?
The InChIKey is KLKLSFMAJSBFCE-RUOAZZEASA-N. The full InChI is InChI=1S/C34H34O8S/c35-43(36)41-33-31(39-23-28-17-9-3-10-18-28)30(38-22-27-15-7-2-8-16-27)32(40-24-29-19-11-4-12-20-29)34(33,42-43)25-37-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide?
(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide has a molecular weight of 602.71 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide is sourced from PubChem (CID 10555593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).