(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium

C44H96Y — CID 161036443

IUPAC(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium
SMILESCC.CC.CC(C)[C@@H]1[C@@H](C(C)C)C[C@H]2C[C@@H]1C2(C)C.CC(C)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(C)C.CCC.CCC.CCC.CCC.[Y]
InChIInChI=1S/C15H28.C13H24.4C3H8.2C2H6.Y/c1-9(2)12-7-11-8-13(15(11,5)6)14(12)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;4*1-3-2;2*1-2;/h9-14H,7-8H2,1-6H3;8-13H,5-7H2,1-4H3;4*3H2,1-2H3;2*1-2H3;/t11-,12+,13-,14+;10-,11+,12-,13-;;;;;;;/m00......./s1
InChIKeyUAHTXCJWRHAQMU-WMYPOTDUSA-N
MW714.16 g/mol
LogP16.27
Rot. Bonds4

About (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium

(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium (PubChem CID 161036443) has the molecular formula C44H96Y and a molecular weight of 714.16 g/mol. Its IUPAC name is (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium.

Molecular Properties

Compound Name(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium
PubChem CID161036443
Molecular FormulaC44H96Y
Molecular Weight714.16 g/mol
Exact Mass713.66
IUPAC Name(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium
SMILESCC.CC.CC(C)[C@@H]1[C@@H](C(C)C)C[C@H]2C[C@@H]1C2(C)C.CC(C)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(C)C.CCC.CCC.CCC.CCC.[Y]
InChIInChI=1S/C15H28.C13H24.4C3H8.2C2H6.Y/c1-9(2)12-7-11-8-13(15(11,5)6)14(12)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;4*1-3-2;2*1-2;/h9-14H,7-8H2,1-6H3;8-13H,5-7H2,1-4H3;4*3H2,1-2H3;2*1-2H3;/t11-,12+,13-,14+;10-,11+,12-,13-;;;;;;;/m00......./s1
InChIKeyUAHTXCJWRHAQMU-WMYPOTDUSA-N
XLogP16.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.16
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium with MolForge

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Related Compounds

ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
CID 10450064
CID 10450064
dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane
CID 134978873
2-(2-methoxyethyl)-6,6-dimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 176760484
[(1S)-1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethyl]azanium chloride
CID 127037274
(1R,2S,3S,4S)-3-propan-2-ylbicyclo[2.2.1]heptan-2-amine
CID 167142264
2,5-di(propan-2-yl)bicyclo[2.2.2]octane
CID 140828495
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
butane;1-cyclopropyl-2-propan-2-ylcyclopropane;ethane;pentane
CID 143376403

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium?
The IUPAC name of (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium (CID 161036443) is (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium.
What is the SMILES notation for (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium?
The canonical SMILES for (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium is CC.CC.CC(C)[C@@H]1[C@@H](C(C)C)C[C@H]2C[C@@H]1C2(C)C.CC(C)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(C)C.CCC.CCC.CCC.CCC.[Y].
What is the InChIKey of (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium?
The InChIKey is UAHTXCJWRHAQMU-WMYPOTDUSA-N. The full InChI is InChI=1S/C15H28.C13H24.4C3H8.2C2H6.Y/c1-9(2)12-7-11-8-13(15(11,5)6)14(12)10(3)4;1-8(2)12-10-5-6-11(7-10)13(12)9(3)4;4*1-3-2;2*1-2;/h9-14H,7-8H2,1-6H3;8-13H,5-7H2,1-4H3;4*3H2,1-2H3;2*1-2H3;/t11-,12+,13-,14+;10-,11+,12-,13-;;;;;;;/m00......./s1.
What are the key properties of (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium?
(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium has a molecular weight of 714.16 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium is sourced from PubChem (CID 161036443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).