[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate

C24H28O6S2 — CID 42639671

IUPAC[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C[C@@H](OC(C)=O)C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C24H28O6S2/c1-16(28-17(2)25)22(29-18(3)26)15-23(30-19(4)27)24(31-20-11-7-5-8-12-20)32-21-13-9-6-10-14-21/h5-14,16,22-24H,15H2,1-4H3/t16-,22+,23-/m1/s1
InChIKeyYOTPYYKQJRAIBZ-UZFJHSOTSA-N
MW476.62 g/mol
LogP5.10
Rot. Bonds11

About [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate

[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate (PubChem CID 42639671) has the molecular formula C24H28O6S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
PubChem CID42639671
Molecular FormulaC24H28O6S2
Molecular Weight476.62 g/mol
Exact Mass476.13
IUPAC Name[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C[C@@H](OC(C)=O)C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)OC(C)=O
InChIInChI=1S/C24H28O6S2/c1-16(28-17(2)25)22(29-18(3)26)15-23(30-19(4)27)24(31-20-11-7-5-8-12-20)32-21-13-9-6-10-14-21/h5-14,16,22-24H,15H2,1-4H3/t16-,22+,23-/m1/s1
InChIKeyYOTPYYKQJRAIBZ-UZFJHSOTSA-N
XLogP5.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate?
The IUPAC name of [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate (CID 42639671) is [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate is CC(=O)O[C@@H](C[C@@H](OC(C)=O)C(Sc1ccccc1)Sc1ccccc1)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate?
The InChIKey is YOTPYYKQJRAIBZ-UZFJHSOTSA-N. The full InChI is InChI=1S/C24H28O6S2/c1-16(28-17(2)25)22(29-18(3)26)15-23(30-19(4)27)24(31-20-11-7-5-8-12-20)32-21-13-9-6-10-14-21/h5-14,16,22-24H,15H2,1-4H3/t16-,22+,23-/m1/s1.
What are the key properties of [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate?
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate has a molecular weight of 476.62 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate is sourced from PubChem (CID 42639671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).