methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate

C16H20O6 — CID 162409065

IUPACmethyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H20O6/c1-16(2)21-11-12(14(17)18-3)20-15(13(11)22-16)19-9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12-,13-,15-/m0/s1
InChIKeySBSRCPOYQICXEZ-ABHRYQDASA-N
MW308.33 g/mol
LogP1.62
Rot. Bonds4

About methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate

methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate (PubChem CID 162409065) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
PubChem CID162409065
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H20O6/c1-16(2)21-11-12(14(17)18-3)20-15(13(11)22-16)19-9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12-,13-,15-/m0/s1
InChIKeySBSRCPOYQICXEZ-ABHRYQDASA-N
XLogP1.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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(+)-(S)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746757
(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747741
(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747742
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
Dimethyl (4R,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 719737
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
(2R)-1-[(2R,3S)-3-(2,2-dimethoxyethyl)oxiran-2-yl]-2-phenylmethoxypropan-1-one
CID 24746758
(-)-(R)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747709
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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The IUPAC name of 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) is methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate is COC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
The InChIKey is SBSRCPOYQICXEZ-ABHRYQDASA-N. The full InChI is InChI=1S/C16H20O6/c1-16(2)21-11-12(14(17)18-3)20-15(13(11)22-16)19-9-10-7-5-4-6-8-10/h4-8,11-13,15H,9H2,1-3H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate?
methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6S,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 162409065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).