(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane

C8H10O — CID 98544246

IUPAC(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
SMILESC1C2C[C@H]3[C@@H]1[C@H]1O[C@H]3C21
InChIInChI=1S/C8H10O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h3-8H,1-2H2/t3?,4-,5+,6?,7-,8-/m1/s1
InChIKeyYGBMQJMVFJIMQT-BTUUJGARSA-N
MW122.17 g/mol
LogP1.04
Rot. Bonds

About (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane

(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane (PubChem CID 98544246) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane.

Molecular Properties

Compound Name(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
PubChem CID98544246
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
SMILESC1C2C[C@H]3[C@@H]1[C@H]1O[C@H]3C21
InChIInChI=1S/C8H10O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h3-8H,1-2H2/t3?,4-,5+,6?,7-,8-/m1/s1
InChIKeyYGBMQJMVFJIMQT-BTUUJGARSA-N
XLogP1.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
(1S,2S,3S,5R,6S,7S,8S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonan-8-ol
CID 10654283
4,14-dioxapentacyclo[7.4.1.02,7.03,11.05,10]tetradecane
CID 22216489
6-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxatricyclo[3.2.1.02,4]octane
CID 59281682
(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 53393744
(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 99721647
(1R,2R,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane
CID 98043746
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethanol
CID 23382653
9-ethenyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 59097462
(6R)-pentacyclo[5.4.0.02,6.03,5.08,10]undecane
CID 163852923

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The IUPAC name of (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane (CID 98544246) is (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane.
What is the SMILES notation for (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The canonical SMILES for (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane is C1C2C[C@H]3[C@@H]1[C@H]1O[C@H]3C21.
What is the InChIKey of (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The InChIKey is YGBMQJMVFJIMQT-BTUUJGARSA-N. The full InChI is InChI=1S/C8H10O/c1-3-2-5-4(1)7-6(3)8(5)9-7/h3-8H,1-2H2/t3?,4-,5+,6?,7-,8-/m1/s1.
What are the key properties of (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane has a molecular weight of 122.17 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane is sourced from PubChem (CID 98544246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).