(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane

C9H12O — CID 135048244

IUPAC(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
SMILESC[C@@]12O[C@H]3[C@@H]4C[C@@H](C[C@@H]41)[C@@H]32
InChIInChI=1S/C9H12O/c1-9-6-3-4-2-5(6)8(10-9)7(4)9/h4-8H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+/m0/s1
InChIKeyOQMBOJYVPRNSQC-YXZCBUPGSA-N
MW136.19 g/mol
LogP1.43
Rot. Bonds

About (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane

(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane (PubChem CID 135048244) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane.

Molecular Properties

Compound Name(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
PubChem CID135048244
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
SMILESC[C@@]12O[C@H]3[C@@H]4C[C@@H](C[C@@H]41)[C@@H]32
InChIInChI=1S/C9H12O/c1-9-6-3-4-2-5(6)8(10-9)7(4)9/h4-8H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+/m0/s1
InChIKeyOQMBOJYVPRNSQC-YXZCBUPGSA-N
XLogP1.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The IUPAC name of (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane (CID 135048244) is (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane.
What is the SMILES notation for (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The canonical SMILES for (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane is C[C@@]12O[C@H]3[C@@H]4C[C@@H](C[C@@H]41)[C@@H]32.
What is the InChIKey of (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
The InChIKey is OQMBOJYVPRNSQC-YXZCBUPGSA-N. The full InChI is InChI=1S/C9H12O/c1-9-6-3-4-2-5(6)8(10-9)7(4)9/h4-8H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+/m0/s1.
What are the key properties of (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane?
(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane has a molecular weight of 136.19 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane is sourced from PubChem (CID 135048244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).