(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

C16H15NO3 — CID 91435064

IUPAC(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@@H](c1ccccc1)n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-12,18-19H,1H3/t9-,11-,12+/m0/s1
InChIKeyKSKLKMRTXWYIOS-ZMLRMANQSA-N
MW269.30 g/mol
LogP3.19
Rot. Bonds2

About (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91435064) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91435064
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@@H](c1ccccc1)n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-12,18-19H,1H3/t9-,11-,12+/m0/s1
InChIKeyKSKLKMRTXWYIOS-ZMLRMANQSA-N
XLogP3.19
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91435064) is (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@@H](c1ccccc1)n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is KSKLKMRTXWYIOS-ZMLRMANQSA-N. The full InChI is InChI=1S/C16H15NO3/c1-9(10-5-3-2-4-6-10)17-15(18)13-11-7-8-12(20-11)14(13)16(17)19/h2-9,11-12,18-19H,1H3/t9-,11-,12+/m0/s1.
What are the key properties of (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?
(4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 269.30 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-2-[(1S)-1-phenylethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91435064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).