(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one

C19H16O4 — CID 57409286

IUPAC(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C=C(/C=C/c1ccc3ccccc3c1)[C@H]2O
InChIInChI=1S/C19H16O4/c20-17-15(10-19(22)11-16(17)23-18(19)21)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-10,16-17,20,22H,11H2/b8-6+/t16-,17-,19+/m1/s1
InChIKeyDBPMZESYUXNAQT-HOIPZNBPSA-N
MW308.33 g/mol
LogP2.20
Rot. Bonds2

About (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one

(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 57409286) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one
PubChem CID57409286
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESO=C1O[C@@H]2C[C@@]1(O)C=C(/C=C/c1ccc3ccccc3c1)[C@H]2O
InChIInChI=1S/C19H16O4/c20-17-15(10-19(22)11-16(17)23-18(19)21)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-10,16-17,20,22H,11H2/b8-6+/t16-,17-,19+/m1/s1
InChIKeyDBPMZESYUXNAQT-HOIPZNBPSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one (CID 57409286) is (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one is O=C1O[C@@H]2C[C@@]1(O)C=C(/C=C/c1ccc3ccccc3c1)[C@H]2O.
What is the InChIKey of (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is DBPMZESYUXNAQT-HOIPZNBPSA-N. The full InChI is InChI=1S/C19H16O4/c20-17-15(10-19(22)11-16(17)23-18(19)21)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h1-10,16-17,20,22H,11H2/b8-6+/t16-,17-,19+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one?
(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 308.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 57409286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).