methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate

C14H18O3 — CID 13417515

IUPACmethyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate
SMILESCOC(=O)C1=CC2=COC=C1CCCCCC2
InChIInChI=1S/C14H18O3/c1-16-14(15)13-8-11-6-4-2-3-5-7-12(13)10-17-9-11/h8-10H,2-7H2,1H3
InChIKeyTYWISRUQKMHUPA-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.24
Rot. Bonds1

About methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate

methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate (PubChem CID 13417515) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate
PubChem CID13417515
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate
SMILESCOC(=O)C1=CC2=COC=C1CCCCCC2
InChIInChI=1S/C14H18O3/c1-16-14(15)13-8-11-6-4-2-3-5-7-12(13)10-17-9-11/h8-10H,2-7H2,1H3
InChIKeyTYWISRUQKMHUPA-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate with MolForge

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Related Compounds

rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064
Chrysorrhelactone
CID 139586082
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380
7,11-Dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 76416383
8-Methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 77916070
(13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 162847981
(4E,6E,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
CID 163186578
Mollislactone
CID 6441988
Methyl 1-cycloheptene-1-carboxylate
CID 565412
4-hexyl-2H-furan-5-one
CID 11030228
3-Hexyl-5-methylidenefuran-2-one
CID 12914775

Frequently Asked Questions

What is the IUPAC name of methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate?
The IUPAC name of methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate (CID 13417515) is methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate.
What is the SMILES notation for methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate?
The canonical SMILES for methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate is COC(=O)C1=CC2=COC=C1CCCCCC2.
What is the InChIKey of methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate?
The InChIKey is TYWISRUQKMHUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-16-14(15)13-8-11-6-4-2-3-5-7-12(13)10-17-9-11/h8-10H,2-7H2,1H3.
What are the key properties of methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate?
methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-oxabicyclo[6.3.2]trideca-1(11),8,12-triene-12-carboxylate is sourced from PubChem (CID 13417515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).