(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane

C15H22O — CID 101349862

IUPAC(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
SMILESCC1=CCC=C1[C@@H]1[C@@H]2CC[C@@]1(C)OC2(C)C
InChIInChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyDQXNTIGIDAIKGR-GZBFAFLISA-N
MW218.34 g/mol
LogP3.86
Rot. Bonds1

About (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane

(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 101349862) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
PubChem CID101349862
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane
SMILESCC1=CCC=C1[C@@H]1[C@@H]2CC[C@@]1(C)OC2(C)C
InChIInChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyDQXNTIGIDAIKGR-GZBFAFLISA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane (CID 101349862) is (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane is CC1=CCC=C1[C@@H]1[C@@H]2CC[C@@]1(C)OC2(C)C.
What is the InChIKey of (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is DQXNTIGIDAIKGR-GZBFAFLISA-N. The full InChI is InChI=1S/C15H22O/c1-10-6-5-7-11(10)13-12-8-9-15(13,4)16-14(12,2)3/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane?
(1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 218.34 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-1,3,3-trimethyl-7-(5-methylcyclopenta-1,4-dien-1-yl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 101349862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).