(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C22H34O9S — CID 68591684

IUPAC(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCOCCOC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H34O9S/c1-5-6-11-27-12-13-28-14-22-19(30-21(3,4)31-22)17(23)18(29-22)20(24)32(25,26)16-9-7-15(2)8-10-16/h7-10,17-20,23-24H,5-6,11-14H2,1-4H3/t17-,18-,19+,20?,22+/m1/s1
InChIKeyOCSJMFYSMPIRQK-BEIJKFFHSA-N
MW474.57 g/mol
LogP1.53
Rot. Bonds11

About (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 68591684) has the molecular formula C22H34O9S and a molecular weight of 474.57 g/mol. Its IUPAC name is (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID68591684
Molecular FormulaC22H34O9S
Molecular Weight474.57 g/mol
Exact Mass474.19
IUPAC Name(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCCCCOCCOC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C22H34O9S/c1-5-6-11-27-12-13-28-14-22-19(30-21(3,4)31-22)17(23)18(29-22)20(24)32(25,26)16-9-7-15(2)8-10-16/h7-10,17-20,23-24H,5-6,11-14H2,1-4H3/t17-,18-,19+,20?,22+/m1/s1
InChIKeyOCSJMFYSMPIRQK-BEIJKFFHSA-N
XLogP1.53
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 95858582
(2S,3S,4S,5R,6S)-2-[hydroxy-(4-methylphenyl)sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
CID 54218560
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 16657747
(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 23568367
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]quinoline-2-carboxamide
CID 16656847
N-(3-butoxypropyl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309477
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
CID 68591476
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 68591684) is (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CCCCOCCOC[C@@]12O[C@@H](C(O)S(=O)(=O)c3ccc(C)cc3)[C@@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is OCSJMFYSMPIRQK-BEIJKFFHSA-N. The full InChI is InChI=1S/C22H34O9S/c1-5-6-11-27-12-13-28-14-22-19(30-21(3,4)31-22)17(23)18(29-22)20(24)32(25,26)16-9-7-15(2)8-10-16/h7-10,17-20,23-24H,5-6,11-14H2,1-4H3/t17-,18-,19+,20?,22+/m1/s1.
What are the key properties of (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 474.57 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aS)-3a-(2-butoxyethoxymethyl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 68591684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).