(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one

C14H14O3 — CID 101253160

IUPAC(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one
SMILESC[C@H]1[C@@H](/C=C2\C=CC(=O)O2)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3/b10-8+/t9-,11+,12-,13+/m0/s1
InChIKeyYCZBPXQBANGRGF-DGVLQFKPSA-N
MW230.26 g/mol
LogP2.13
Rot. Bonds1

About (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one

(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one (PubChem CID 101253160) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one
PubChem CID101253160
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one
SMILESC[C@H]1[C@@H](/C=C2\C=CC(=O)O2)[C@H]2C=CC=C[C@@H]1O2
InChIInChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3/b10-8+/t9-,11+,12-,13+/m0/s1
InChIKeyYCZBPXQBANGRGF-DGVLQFKPSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one?
The IUPAC name of (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one (CID 101253160) is (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one.
What is the SMILES notation for (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one?
The canonical SMILES for (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one is C[C@H]1[C@@H](/C=C2\C=CC(=O)O2)[C@H]2C=CC=C[C@@H]1O2.
What is the InChIKey of (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one?
The InChIKey is YCZBPXQBANGRGF-DGVLQFKPSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-11(8-10-6-7-14(15)16-10)13-5-3-2-4-12(9)17-13/h2-9,11-13H,1H3/b10-8+/t9-,11+,12-,13+/m0/s1.
What are the key properties of (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one?
(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one has a molecular weight of 230.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one is sourced from PubChem (CID 101253160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).