(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C11H12O2 — CID 130991835

IUPAC(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESC[C@]12O[C@H]3C[C@@H]4C(=O)[C@H]3C1C=CC42
InChIInChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6?,7?,8-,9-,11+/m0/s1
InChIKeyCPNPKQLIWPHUKM-AJPQBXADSA-N
MW176.21 g/mol
LogP1.16
Rot. Bonds

About (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 130991835) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID130991835
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESC[C@]12O[C@H]3C[C@@H]4C(=O)[C@H]3C1C=CC42
InChIInChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6?,7?,8-,9-,11+/m0/s1
InChIKeyCPNPKQLIWPHUKM-AJPQBXADSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 130991835) is (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is C[C@]12O[C@H]3C[C@@H]4C(=O)[C@H]3C1C=CC42.
What is the InChIKey of (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is CPNPKQLIWPHUKM-AJPQBXADSA-N. The full InChI is InChI=1S/C11H12O2/c1-11-6-2-3-7(11)9-8(13-11)4-5(6)10(9)12/h2-3,5-9H,4H2,1H3/t5-,6?,7?,8-,9-,11+/m0/s1.
What are the key properties of (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
(1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 130991835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).