[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate

C18H22O8 — CID 59620985

IUPAC[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
SMILESCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H22O8/c1-18(2)25-15-14(13(10-21-3)23-16(15)26-18)24-17(20)22-9-12(19)11-7-5-4-6-8-11/h4-8,13-16H,9-10H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyLWFPCLKWIHRVRS-QKPAOTATSA-N
MW366.37 g/mol
LogP1.91
Rot. Bonds6

About [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate

[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate (PubChem CID 59620985) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
PubChem CID59620985
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
SMILESCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H22O8/c1-18(2)25-15-14(13(10-21-3)23-16(15)26-18)24-17(20)22-9-12(19)11-7-5-4-6-8-11/h4-8,13-16H,9-10H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyLWFPCLKWIHRVRS-QKPAOTATSA-N
XLogP1.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2-(methoxymethyl)-2-methyl-3-phenacyloxycarbonyloxypropanoate
CID 59620983
[(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
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 66553997
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate (CID 59620985) is [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate is COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate?
The InChIKey is LWFPCLKWIHRVRS-QKPAOTATSA-N. The full InChI is InChI=1S/C18H22O8/c1-18(2)25-15-14(13(10-21-3)23-16(15)26-18)24-17(20)22-9-12(19)11-7-5-4-6-8-11/h4-8,13-16H,9-10H2,1-3H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate?
[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate has a molecular weight of 366.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate is sourced from PubChem (CID 59620985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).