[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate

C21H30O7S — CID 10025494

IUPAC[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]2COC(C)(C)O[C@@]21C
InChIInChI=1S/C21H30O7S/c1-13(22)25-18(29-14-10-8-7-9-11-14)16(23)17-21(6)15(26-20(4,5)27-17)12-24-19(2,3)28-21/h7-11,15-18,23H,12H2,1-6H3/t15-,16+,17+,18?,21+/m1/s1
InChIKeyHSQRLHKEPRGLIT-KQFYGTFESA-N
MW426.53 g/mol
LogP3.09
Rot. Bonds5

About [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate

[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate (PubChem CID 10025494) has the molecular formula C21H30O7S and a molecular weight of 426.53 g/mol. Its IUPAC name is [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate
PubChem CID10025494
Molecular FormulaC21H30O7S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]2COC(C)(C)O[C@@]21C
InChIInChI=1S/C21H30O7S/c1-13(22)25-18(29-14-10-8-7-9-11-14)16(23)17-21(6)15(26-20(4,5)27-17)12-24-19(2,3)28-21/h7-11,15-18,23H,12H2,1-6H3/t15-,16+,17+,18?,21+/m1/s1
InChIKeyHSQRLHKEPRGLIT-KQFYGTFESA-N
XLogP3.09
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 134903398
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
3,4-O-(2,3-Dimethoxybutane-2,3-diyl)-S-(4-methylphenyl)-1-thia-alpha-D-mannopyranoside
CID 122378860
[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134837467
[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
CID 134844825
[(3R,6R)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134864435
pivaloyl(-2)[pivaloyl(-6)]Hex-SPh
CID 134864440

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate?
The IUPAC name of [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate (CID 10025494) is [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate.
What is the SMILES notation for [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate?
The canonical SMILES for [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate is CC(=O)OC(Sc1ccccc1)[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]2COC(C)(C)O[C@@]21C.
What is the InChIKey of [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate?
The InChIKey is HSQRLHKEPRGLIT-KQFYGTFESA-N. The full InChI is InChI=1S/C21H30O7S/c1-13(22)25-18(29-14-10-8-7-9-11-14)16(23)17-21(6)15(26-20(4,5)27-17)12-24-19(2,3)28-21/h7-11,15-18,23H,12H2,1-6H3/t15-,16+,17+,18?,21+/m1/s1.
What are the key properties of [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate?
[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate has a molecular weight of 426.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate is sourced from PubChem (CID 10025494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).