methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate

C25H28O7 — CID 46185586

IUPACmethyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(/C=C\[C@H]2O[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cccc1OC
InChIInChI=1S/C25H28O7/c1-25(2)31-21-19(14-13-17-11-8-12-18(27-3)20(17)23(26)28-4)30-24(22(21)32-25)29-15-16-9-6-5-7-10-16/h5-14,19,21-22,24H,15H2,1-4H3/b14-13-/t19-,21+,22+,24+/m1/s1
InChIKeyDTGXJDRZSPVJDH-WTIGRSNDSA-N
MW440.49 g/mol
LogP3.96
Rot. Bonds7

About methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate

methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate (PubChem CID 46185586) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
PubChem CID46185586
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Namemethyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(/C=C\[C@H]2O[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cccc1OC
InChIInChI=1S/C25H28O7/c1-25(2)31-21-19(14-13-17-11-8-12-18(27-3)20(17)23(26)28-4)30-24(22(21)32-25)29-15-16-9-6-5-7-10-16/h5-14,19,21-22,24H,15H2,1-4H3/b14-13-/t19-,21+,22+,24+/m1/s1
InChIKeyDTGXJDRZSPVJDH-WTIGRSNDSA-N
XLogP3.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate with MolForge

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Related Compounds

(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592
methyl (E)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
CID 10648040
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
[2-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-6-methoxyphenyl]methanol
CID 10925247
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
ethyl (Z)-3-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-diethoxyphosphorylprop-2-enoate
CID 23413331
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
(2R,3R,4R,5R)-2-[(Z)-2-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 10985328
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate?
The IUPAC name of methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate (CID 46185586) is methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate?
The canonical SMILES for methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate is COC(=O)c1c(/C=C\[C@H]2O[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cccc1OC.
What is the InChIKey of methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate?
The InChIKey is DTGXJDRZSPVJDH-WTIGRSNDSA-N. The full InChI is InChI=1S/C25H28O7/c1-25(2)31-21-19(14-13-17-11-8-12-18(27-3)20(17)23(26)28-4)30-24(22(21)32-25)29-15-16-9-6-5-7-10-16/h5-14,19,21-22,24H,15H2,1-4H3/b14-13-/t19-,21+,22+,24+/m1/s1.
What are the key properties of methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate?
methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate has a molecular weight of 440.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate is sourced from PubChem (CID 46185586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).