S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate

C23H26O6S — CID 134931690

IUPACS-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
SMILESCO[C@@H]1O[C@H]([C@H](OCc2ccccc2)C(=O)Sc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H26O6S/c1-23(2)28-18-17(27-22(25-3)20(18)29-23)19(26-14-15-10-6-4-7-11-15)21(24)30-16-12-8-5-9-13-16/h4-13,17-20,22H,14H2,1-3H3/t17-,18+,19-,20+,22+/m0/s1
InChIKeyQPLQYMLKGHHTGX-DNVBULBTSA-N
MW430.52 g/mol
LogP3.78
Rot. Bonds7

About S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate

S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate (PubChem CID 134931690) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
PubChem CID134931690
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC NameS-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
SMILESCO[C@@H]1O[C@H]([C@H](OCc2ccccc2)C(=O)Sc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C23H26O6S/c1-23(2)28-18-17(27-22(25-3)20(18)29-23)19(26-14-15-10-6-4-7-11-15)21(24)30-16-12-8-5-9-13-16/h4-13,17-20,22H,14H2,1-3H3/t17-,18+,19-,20+,22+/m0/s1
InChIKeyQPLQYMLKGHHTGX-DNVBULBTSA-N
XLogP3.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate with MolForge

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Related Compounds

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanone
CID 11003851
ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 10981359
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyacetaldehyde
CID 11101384
methyl (3aR,4R,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 11150966
[2-(2,2-Dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14824987
(3aR,4S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 101672205
(3aS,4R,6R,6aS)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 134852530
S-phenyl (2R)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate
CID 134930980
methyl 2-[(3aS,6R,6aR)-4-acetyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 135009456
(3R,4S,5R)-5-(2-phenyl-1,3-dioxolan-4-yl)-3,4-bis(phenylmethoxy)oxolan-2-one
CID 135017911
(3aS,5R)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 135024155
methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 162409065

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate?
The IUPAC name of S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate (CID 134931690) is S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate.
What is the SMILES notation for S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate?
The canonical SMILES for S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate is CO[C@@H]1O[C@H]([C@H](OCc2ccccc2)C(=O)Sc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate?
The InChIKey is QPLQYMLKGHHTGX-DNVBULBTSA-N. The full InChI is InChI=1S/C23H26O6S/c1-23(2)28-18-17(27-22(25-3)20(18)29-23)19(26-14-15-10-6-4-7-11-15)21(24)30-16-12-8-5-9-13-16/h4-13,17-20,22H,14H2,1-3H3/t17-,18+,19-,20+,22+/m0/s1.
What are the key properties of S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate?
S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate has a molecular weight of 430.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanethioate is sourced from PubChem (CID 134931690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).