methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate

C22H28O8 — CID 56925421

IUPACmethyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
SMILESCOC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1ccc(OC)cc1
InChIInChI=1S/C22H28O8/c1-21(2)26-11-14-16(28-21)18-19(30-22(3,4)29-18)17(27-14)15(20(23)25-6)12-7-9-13(24-5)10-8-12/h7-10,14,16,18-19H,11H2,1-6H3/b17-15-/t14-,16-,18+,19-/m1/s1
InChIKeyWHBPBXSKNPKYPE-SEWWWZKDSA-N
MW420.46 g/mol
LogP2.65
Rot. Bonds3

About methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate

methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate (PubChem CID 56925421) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
PubChem CID56925421
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namemethyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate
SMILESCOC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1ccc(OC)cc1
InChIInChI=1S/C22H28O8/c1-21(2)26-11-14-16(28-21)18-19(30-22(3,4)29-18)17(27-14)15(20(23)25-6)12-7-9-13(24-5)10-8-12/h7-10,14,16,18-19H,11H2,1-6H3/b17-15-/t14-,16-,18+,19-/m1/s1
InChIKeyWHBPBXSKNPKYPE-SEWWWZKDSA-N
XLogP2.65
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate (CID 56925421) is methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate is COC(=O)/C(=C1\O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12)c1ccc(OC)cc1.
What is the InChIKey of methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
The InChIKey is WHBPBXSKNPKYPE-SEWWWZKDSA-N. The full InChI is InChI=1S/C22H28O8/c1-21(2)26-11-14-16(28-21)18-19(30-22(3,4)29-18)17(27-14)15(20(23)25-6)12-7-9-13(24-5)10-8-12/h7-10,14,16,18-19H,11H2,1-6H3/b17-15-/t14-,16-,18+,19-/m1/s1.
What are the key properties of methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate?
methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate has a molecular weight of 420.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4-methoxyphenyl)-2-[(1R,2S,6S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-ylidene]acetate is sourced from PubChem (CID 56925421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).