methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate

C25H32O11S — CID 10907648

IUPACmethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C25H32O11S/c1-14(26)32-18-12-25(23(29)30-6,37-17-10-8-7-9-11-17)36-22(20(18)33-15(2)27)21(34-16(3)28)19-13-31-24(4,5)35-19/h7-11,18-22H,12-13H2,1-6H3/t18-,19+,20+,21+,22+,25+/m0/s1
InChIKeyZGWZTLRZBNCJTP-TUTCKEIYSA-N
MW540.59 g/mol
LogP2.38
Rot. Bonds8

About methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 10907648) has the molecular formula C25H32O11S and a molecular weight of 540.59 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate
PubChem CID10907648
Molecular FormulaC25H32O11S
Molecular Weight540.59 g/mol
Exact Mass540.17
IUPAC Namemethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C25H32O11S/c1-14(26)32-18-12-25(23(29)30-6,37-17-10-8-7-9-11-17)36-22(20(18)33-15(2)27)21(34-16(3)28)19-13-31-24(4,5)35-19/h7-11,18-22H,12-13H2,1-6H3/t18-,19+,20+,21+,22+,25+/m0/s1
InChIKeyZGWZTLRZBNCJTP-TUTCKEIYSA-N
XLogP2.38
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cis-(6S,16R)-6-methoxy-16-methyl-3-phenylsulfanyl-oxacyclohexadecane-2,5-dione
CID 56667026
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
Methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
CID 3596585
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90111817
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-(4-methylphenyl)sulfanyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 126764299
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-2-oxo-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 126764303

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate (CID 10907648) is methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is ZGWZTLRZBNCJTP-TUTCKEIYSA-N. The full InChI is InChI=1S/C25H32O11S/c1-14(26)32-18-12-25(23(29)30-6,37-17-10-8-7-9-11-17)36-22(20(18)33-15(2)27)21(34-16(3)28)19-13-31-24(4,5)35-19/h7-11,18-22H,12-13H2,1-6H3/t18-,19+,20+,21+,22+,25+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 540.59 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10907648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).