(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene

C14H24O — CID 10910766

IUPAC(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
SMILESCC(C)(C)O[C@H]1CC[C@H]2C=CCC[C@@]21C
InChIInChI=1S/C14H24O/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4/h5,7,11-12H,6,8-10H2,1-4H3/t11-,12+,14+/m1/s1
InChIKeyUCPZKQNJRJRNJK-DYEKYZERSA-N
MW208.34 g/mol
LogP3.94
Rot. Bonds1

About (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene

(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene (PubChem CID 10910766) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene.

Molecular Properties

Compound Name(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
PubChem CID10910766
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
SMILESCC(C)(C)O[C@H]1CC[C@H]2C=CCC[C@@]21C
InChIInChI=1S/C14H24O/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4/h5,7,11-12H,6,8-10H2,1-4H3/t11-,12+,14+/m1/s1
InChIKeyUCPZKQNJRJRNJK-DYEKYZERSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The IUPAC name of (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene (CID 10910766) is (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene.
What is the SMILES notation for (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The canonical SMILES for (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene is CC(C)(C)O[C@H]1CC[C@H]2C=CCC[C@@]21C.
What is the InChIKey of (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The InChIKey is UCPZKQNJRJRNJK-DYEKYZERSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4/h5,7,11-12H,6,8-10H2,1-4H3/t11-,12+,14+/m1/s1.
What are the key properties of (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene has a molecular weight of 208.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene is sourced from PubChem (CID 10910766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).