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

C19H24O7 — CID 135009456

IUPACmethyl 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
SMILESCOC(=O)CC1(C(C)=O)O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H24O7/c1-12(20)19(10-14(21)22-4)16-15(24-18(2,3)25-16)17(26-19)23-11-13-8-6-5-7-9-13/h5-9,15-17H,10-11H2,1-4H3/t15-,16+,17-,19?/m1/s1
InChIKeySTRATNCKNMWGDK-KZCXMXTOSA-N
MW364.39 g/mol
LogP1.97
Rot. Bonds6

About 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

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 (PubChem CID 135009456) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135009456
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Namemethyl 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
SMILESCOC(=O)CC1(C(C)=O)O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H24O7/c1-12(20)19(10-14(21)22-4)16-15(24-18(2,3)25-16)17(26-19)23-11-13-8-6-5-7-9-13/h5-9,15-17H,10-11H2,1-4H3/t15-,16+,17-,19?/m1/s1
InChIKeySTRATNCKNMWGDK-KZCXMXTOSA-N
XLogP1.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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CID 496418
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CID 719737
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
beta-(Hydroxymethoxy)tricarballylic acid gamma-lactone benzyl ester
CID 3065842
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
CID 11311250
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250
(2S,3R,3aR,6aR)-2-acetyl-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10891115
[(2R,3R,3aR,6aR)-5-oxo-3-phenylmethoxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 11033650
2-Phenyl-2-propyl glucuronide
CID 194731
Dimethyl 2-methyl-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1(C(C)=O)O[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is STRATNCKNMWGDK-KZCXMXTOSA-N. The full InChI is InChI=1S/C19H24O7/c1-12(20)19(10-14(21)22-4)16-15(24-18(2,3)25-16)17(26-19)23-11-13-8-6-5-7-9-13/h5-9,15-17H,10-11H2,1-4H3/t15-,16+,17-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 364.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135009456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).