(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one

C14H16O4 — CID 102416998

IUPAC(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one
SMILESC[C@H]1[C@@H]([C@@H]2OC(=O)C=C[C@@H]2O)[C@@H]2C=CC=C[C@H]1O2
InChIInChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3/t8-,9+,10-,11+,13-,14-/m1/s1
InChIKeyRTPJTLADTXRGCF-PNQJMIKCSA-N
MW248.28 g/mol
LogP0.97
Rot. Bonds1

About (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one

(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one (PubChem CID 102416998) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one
PubChem CID102416998
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one
SMILESC[C@H]1[C@@H]([C@@H]2OC(=O)C=C[C@@H]2O)[C@@H]2C=CC=C[C@H]1O2
InChIInChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3/t8-,9+,10-,11+,13-,14-/m1/s1
InChIKeyRTPJTLADTXRGCF-PNQJMIKCSA-N
XLogP0.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one (CID 102416998) is (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one is C[C@H]1[C@@H]([C@@H]2OC(=O)C=C[C@@H]2O)[C@@H]2C=CC=C[C@H]1O2.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one?
The InChIKey is RTPJTLADTXRGCF-PNQJMIKCSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-10-4-2-3-5-11(17-10)13(8)14-9(15)6-7-12(16)18-14/h2-11,13-15H,1H3/t8-,9+,10-,11+,13-,14-/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one?
(2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one has a molecular weight of 248.28 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(1R,6S,7R,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102416998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).