(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane

C16H20O4S — CID 15946913

IUPAC(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCc1ccc(S[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C16H20O4S/c1-9-4-6-10(7-5-9)21-15-14-13(18-14)12(19-15)11-8-17-16(2,3)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyNXCHVLDRZHGWHI-KHMAMNHCSA-N
MW308.40 g/mol
LogP2.73
Rot. Bonds3

About (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane

(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 15946913) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID15946913
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCc1ccc(S[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3O[C@H]32)cc1
InChIInChI=1S/C16H20O4S/c1-9-4-6-10(7-5-9)21-15-14-13(18-14)12(19-15)11-8-17-16(2,3)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyNXCHVLDRZHGWHI-KHMAMNHCSA-N
XLogP2.73
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

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4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
4,5-Dibutoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 68402807
5-Butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 70986697
[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 140966527
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 11811043
(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
(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
CID 23582944

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane (CID 15946913) is (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane is Cc1ccc(S[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H]3O[C@H]32)cc1.
What is the InChIKey of (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is NXCHVLDRZHGWHI-KHMAMNHCSA-N. The full InChI is InChI=1S/C16H20O4S/c1-9-4-6-10(7-5-9)21-15-14-13(18-14)12(19-15)11-8-17-16(2,3)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 308.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 15946913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).