[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate

C31H38O9S2 — CID 11763467

IUPAC[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](CC(Sc2ccccc2)(Sc2ccccc2)C(=O)[C@@H]2OC(C)(C)O[C@@H]2COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H38O9S2/c1-19(32)35-18-23-25(39-29(2,3)37-23)27(33)31(41-20-13-9-7-10-14-20,42-21-15-11-8-12-16-21)17-22-24-26(28(34-6)36-22)40-30(4,5)38-24/h7-16,22-26,28H,17-18H2,1-6H3/t22-,23-,24-,25-,26-,28-/m1/s1
InChIKeyUCICVRDLLBEYCZ-MSJONNDVSA-N
MW618.77 g/mol
LogP5.20
Rot. Bonds11

About [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate

[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 11763467) has the molecular formula C31H38O9S2 and a molecular weight of 618.77 g/mol. Its IUPAC name is [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID11763467
Molecular FormulaC31H38O9S2
Molecular Weight618.77 g/mol
Exact Mass618.20
IUPAC Name[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](CC(Sc2ccccc2)(Sc2ccccc2)C(=O)[C@@H]2OC(C)(C)O[C@@H]2COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H38O9S2/c1-19(32)35-18-23-25(39-29(2,3)37-23)27(33)31(41-20-13-9-7-10-14-20,42-21-15-11-8-12-16-21)17-22-24-26(28(34-6)36-22)40-30(4,5)38-24/h7-16,22-26,28H,17-18H2,1-6H3/t22-,23-,24-,25-,26-,28-/m1/s1
InChIKeyUCICVRDLLBEYCZ-MSJONNDVSA-N
XLogP5.20
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521899
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate (CID 11763467) is [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate is CO[C@@H]1O[C@H](CC(Sc2ccccc2)(Sc2ccccc2)C(=O)[C@@H]2OC(C)(C)O[C@@H]2COC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is UCICVRDLLBEYCZ-MSJONNDVSA-N. The full InChI is InChI=1S/C31H38O9S2/c1-19(32)35-18-23-25(39-29(2,3)37-23)27(33)31(41-20-13-9-7-10-14-20,42-21-15-11-8-12-16-21)17-22-24-26(28(34-6)36-22)40-30(4,5)38-24/h7-16,22-26,28H,17-18H2,1-6H3/t22-,23-,24-,25-,26-,28-/m1/s1.
What are the key properties of [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
[(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 618.77 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2,2-bis(phenylsulfanyl)propanoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 11763467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).