1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]

C19H26O5 — CID 78128638

IUPAC1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESCOc1cc(C23CC4(CC(C)(C)C2O3)OCCO4)c(OC)cc1C
InChIInChI=1S/C19H26O5/c1-12-8-15(21-5)13(9-14(12)20-4)19-11-18(22-6-7-23-18)10-17(2,3)16(19)24-19/h8-9,16H,6-7,10-11H2,1-5H3
InChIKeyZMNRGHCUFCMKID-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.17
Rot. Bonds3

About 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]

1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] (PubChem CID 78128638) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane].

Molecular Properties

Compound Name1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
PubChem CID78128638
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]
SMILESCOc1cc(C23CC4(CC(C)(C)C2O3)OCCO4)c(OC)cc1C
InChIInChI=1S/C19H26O5/c1-12-8-15(21-5)13(9-14(12)20-4)19-11-18(22-6-7-23-18)10-17(2,3)16(19)24-19/h8-9,16H,6-7,10-11H2,1-5H3
InChIKeyZMNRGHCUFCMKID-UHFFFAOYSA-N
XLogP3.17
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-(2,5-dimethoxy-4-methylphenyl)-7,7-dimethyl-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
CID 71601416
2-(2-methoxy-4,5-dimethylphenyl)-2-methyl-1,3-dioxolane
CID 82127880
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-(2,4-dimethoxy-5-methylphenyl)-2-methylpyrrolidine
CID 117343013
3-[2-(4-methoxy-2,5-dimethylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
CID 94277490
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]
CID 143547675
5-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 82049150
2-(4,5-dimethoxy-2-methylphenyl)-1,2,4-trimethylazetidine
CID 123959418
[1-(2,5-dimethoxy-4-methylphenyl)cyclopentyl]methanamine
CID 82499041
ethyl 2-(2,5-dimethoxy-4-methylphenyl)-2-methylcyclopent-3-ene-1-carboxylate
CID 11580339
5-(aminomethyl)-5-(2,5-dimethoxy-4-methylphenyl)-1,3-oxazolidin-2-one
CID 82304399

Frequently Asked Questions

What is the IUPAC name of 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The IUPAC name of 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] (CID 78128638) is 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane].
What is the SMILES notation for 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The canonical SMILES for 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] is COc1cc(C23CC4(CC(C)(C)C2O3)OCCO4)c(OC)cc1C.
What is the InChIKey of 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
The InChIKey is ZMNRGHCUFCMKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-12-8-15(21-5)13(9-14(12)20-4)19-11-18(22-6-7-23-18)10-17(2,3)16(19)24-19/h8-9,16H,6-7,10-11H2,1-5H3.
What are the key properties of 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane]?
1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] has a molecular weight of 334.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,5-dimethoxy-4-methylphenyl)-5',5'-dimethylspiro[1,3-dioxolane-2,3'-7-oxabicyclo[4.1.0]heptane] is sourced from PubChem (CID 78128638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).