(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

C18H24O5S — CID 134878523

IUPAC(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
SMILESCC1(C)OC[C@@H]([C@H]2OC(Sc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C18H24O5S/c1-17(2)19-10-12(21-17)13-14-15(23-18(3,4)22-14)16(20-13)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14-,15-,16?/m0/s1
InChIKeyYLWWDUNGLIZGHD-HAXBKTOASA-N
MW352.45 g/mol
LogP3.18
Rot. Bonds3

About (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

(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 (PubChem CID 134878523) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134878523
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name(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
SMILESCC1(C)OC[C@@H]([C@H]2OC(Sc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C18H24O5S/c1-17(2)19-10-12(21-17)13-14-15(23-18(3,4)22-14)16(20-13)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14-,15-,16?/m0/s1
InChIKeyYLWWDUNGLIZGHD-HAXBKTOASA-N
XLogP3.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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CID 603717
(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
(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
(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
(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-phenylsulfanyloxane
CID 134878521
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
CID 134879138
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@@H]([C@H]2OC(Sc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (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?
The InChIKey is YLWWDUNGLIZGHD-HAXBKTOASA-N. The full InChI is InChI=1S/C18H24O5S/c1-17(2)19-10-12(21-17)13-14-15(23-18(3,4)22-14)16(20-13)24-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13+,14-,15-,16?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134878523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).