(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene

C13H18O — CID 134940323

IUPAC(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
SMILESCC12C[C@@]34C=CCCC3C(CC1C4)O2
InChIInChI=1S/C13H18O/c1-12-8-13-5-3-2-4-10(13)11(14-12)6-9(12)7-13/h3,5,9-11H,2,4,6-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1
InChIKeyQIWMYNXHPKAGNL-XHFUNPKLSA-N
MW190.29 g/mol
LogP2.91
Rot. Bonds

About (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene

(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene (PubChem CID 134940323) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene.

Molecular Properties

Compound Name(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
PubChem CID134940323
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
SMILESCC12C[C@@]34C=CCCC3C(CC1C4)O2
InChIInChI=1S/C13H18O/c1-12-8-13-5-3-2-4-10(13)11(14-12)6-9(12)7-13/h3,5,9-11H,2,4,6-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1
InChIKeyQIWMYNXHPKAGNL-XHFUNPKLSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene?
The IUPAC name of (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene (CID 134940323) is (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene.
What is the SMILES notation for (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene?
The canonical SMILES for (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene is CC12C[C@@]34C=CCCC3C(CC1C4)O2.
What is the InChIKey of (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene?
The InChIKey is QIWMYNXHPKAGNL-XHFUNPKLSA-N. The full InChI is InChI=1S/C13H18O/c1-12-8-13-5-3-2-4-10(13)11(14-12)6-9(12)7-13/h3,5,9-11H,2,4,6-8H2,1H3/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene?
(1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene has a molecular weight of 190.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene is sourced from PubChem (CID 134940323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).