methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate

C20H28O8 — CID 50916194

IUPACmethyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC[C@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H28O8/c1-19(2)23-10-13(26-19)14-15(16-18(25-14)28-20(3,4)27-16)24-12-9-7-6-8-11(12)17(21)22-5/h6-8,12-16,18H,9-10H2,1-5H3/t12-,13-,14-,15+,16-,18-/m1/s1
InChIKeyWVHHXPGHRVMNLF-LKPWOTGASA-N
MW396.44 g/mol
LogP1.83
Rot. Bonds4

About methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate

methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 50916194) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate
PubChem CID50916194
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Namemethyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC[C@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H28O8/c1-19(2)23-10-13(26-19)14-15(16-18(25-14)28-20(3,4)27-16)24-12-9-7-6-8-11(12)17(21)22-5/h6-8,12-16,18H,9-10H2,1-5H3/t12-,13-,14-,15+,16-,18-/m1/s1
InChIKeyWVHHXPGHRVMNLF-LKPWOTGASA-N
XLogP1.83
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

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ethyl (2Z)-2-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate (CID 50916194) is methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC[C@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WVHHXPGHRVMNLF-LKPWOTGASA-N. The full InChI is InChI=1S/C20H28O8/c1-19(2)23-10-13(26-19)14-15(16-18(25-14)28-20(3,4)27-16)24-12-9-7-6-8-11(12)17(21)22-5/h6-8,12-16,18H,9-10H2,1-5H3/t12-,13-,14-,15+,16-,18-/m1/s1.
What are the key properties of methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate?
methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 50916194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).