(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole

C22H41NO — CID 157237324

IUPAC(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC.CC(C)[C@H]1CC[C@@H](C)[C@H]1C.CC(C)c1noc2c1CCCC2
InChIInChI=1S/C10H15NO.C10H20.C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)10-6-5-8(3)9(10)4;1-2/h7H,3-6H2,1-2H3;7-10H,5-6H2,1-4H3;1-2H3/t;8-,9-,10-;/m.1./s1
InChIKeyAUUFWKIOSPBVPO-NFPILRKBSA-N
MW335.58 g/mol
LogP7.03
Rot. Bonds2

About (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole

(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 157237324) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID157237324
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCC.CC(C)[C@H]1CC[C@@H](C)[C@H]1C.CC(C)c1noc2c1CCCC2
InChIInChI=1S/C10H15NO.C10H20.C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)10-6-5-8(3)9(10)4;1-2/h7H,3-6H2,1-2H3;7-10H,5-6H2,1-4H3;1-2H3/t;8-,9-,10-;/m.1./s1
InChIKeyAUUFWKIOSPBVPO-NFPILRKBSA-N
XLogP7.03
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 157237324) is (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole is CC.CC(C)[C@H]1CC[C@@H](C)[C@H]1C.CC(C)c1noc2c1CCCC2.
What is the InChIKey of (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is AUUFWKIOSPBVPO-NFPILRKBSA-N. The full InChI is InChI=1S/C10H15NO.C10H20.C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)10-6-5-8(3)9(10)4;1-2/h7H,3-6H2,1-2H3;7-10H,5-6H2,1-4H3;1-2H3/t;8-,9-,10-;/m.1./s1.
What are the key properties of (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole?
(1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 335.58 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1,2-dimethyl-3-propan-2-ylcyclopentane;ethane;3-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 157237324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).