2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene

C21H34O4 — CID 134999317

IUPAC2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene
SMILESCOCC1(COC)CC2=CCC3(C)CC(COC)(COC)CC3=C2C1
InChIInChI=1S/C21H34O4/c1-19-7-6-16-8-20(12-22-2,13-23-3)9-17(16)18(19)10-21(11-19,14-24-4)15-25-5/h6H,7-15H2,1-5H3
InChIKeyIRRZPWCHDCQWBC-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.77
Rot. Bonds8

About 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene

2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene (PubChem CID 134999317) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene.

Molecular Properties

Compound Name2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene
PubChem CID134999317
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene
SMILESCOCC1(COC)CC2=CCC3(C)CC(COC)(COC)CC3=C2C1
InChIInChI=1S/C21H34O4/c1-19-7-6-16-8-20(12-22-2,13-23-3)9-17(16)18(19)10-21(11-19,14-24-4)15-25-5/h6H,7-15H2,1-5H3
InChIKeyIRRZPWCHDCQWBC-UHFFFAOYSA-N
XLogP3.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,7,7-Tetrakis(methoxymethyl)-1,3,3a,4,6,8-hexahydro-as-indacene
CID 135000877
(4E)-1,1-bis(methoxymethyl)-3-[(2Z)-penta-2,4-dienyl]-4-propylidenecyclopentane
CID 102356670
6,6-Bis(methoxymethyl)bicyclo[2.2.1]hept-1-ene
CID 139660014
2,2-bis(methoxymethyl)-3a,6-dimethyl-5-methylidene-3,4-dihydro-1H-pentalene
CID 11470390
(4Z)-3-ethyl-1,1-bis(methoxymethyl)-4-(3-methylbut-2-enylidene)cyclopentane
CID 101031939
(4E)-3-ethyl-1,1-bis(methoxymethyl)-4-(3-methylbut-2-enylidene)cyclopentane
CID 177418183

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene?
The IUPAC name of 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene (CID 134999317) is 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene.
What is the SMILES notation for 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene?
The canonical SMILES for 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene is COCC1(COC)CC2=CCC3(C)CC(COC)(COC)CC3=C2C1.
What is the InChIKey of 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene?
The InChIKey is IRRZPWCHDCQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-19-7-6-16-8-20(12-22-2,13-23-3)9-17(16)18(19)10-21(11-19,14-24-4)15-25-5/h6H,7-15H2,1-5H3.
What are the key properties of 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene?
2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene has a molecular weight of 350.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetrakis(methoxymethyl)-3a-methyl-3,4,6,8-tetrahydro-1H-as-indacene is sourced from PubChem (CID 134999317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).