(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol

C16H23NO4 — CID 90991509

IUPAC(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol
SMILESCC1(C)[C@@]2(O)C(O)OC[C@H](C(N)Cc3ccccc3)[C@]12O
InChIInChI=1S/C16H23NO4/c1-14(2)15(19)11(9-21-13(18)16(14,15)20)12(17)8-10-6-4-3-5-7-10/h3-7,11-13,18-20H,8-9,17H2,1-2H3/t11-,12?,13?,15+,16+/m1/s1
InChIKeyOOQMEKFPGBREMW-OMCINKPGSA-N
MW293.36 g/mol
LogP0.02
Rot. Bonds3

About (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol

(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol (PubChem CID 90991509) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol.

Molecular Properties

Compound Name(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol
PubChem CID90991509
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol
SMILESCC1(C)[C@@]2(O)C(O)OC[C@H](C(N)Cc3ccccc3)[C@]12O
InChIInChI=1S/C16H23NO4/c1-14(2)15(19)11(9-21-13(18)16(14,15)20)12(17)8-10-6-4-3-5-7-10/h3-7,11-13,18-20H,8-9,17H2,1-2H3/t11-,12?,13?,15+,16+/m1/s1
InChIKeyOOQMEKFPGBREMW-OMCINKPGSA-N
XLogP0.02
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol?
The IUPAC name of (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol (CID 90991509) is (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol.
What is the SMILES notation for (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol?
The canonical SMILES for (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol is CC1(C)[C@@]2(O)C(O)OC[C@H](C(N)Cc3ccccc3)[C@]12O.
What is the InChIKey of (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol?
The InChIKey is OOQMEKFPGBREMW-OMCINKPGSA-N. The full InChI is InChI=1S/C16H23NO4/c1-14(2)15(19)11(9-21-13(18)16(14,15)20)12(17)8-10-6-4-3-5-7-10/h3-7,11-13,18-20H,8-9,17H2,1-2H3/t11-,12?,13?,15+,16+/m1/s1.
What are the key properties of (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol?
(1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol has a molecular weight of 293.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-(1-amino-2-phenylethyl)-7,7-dimethyl-3-oxabicyclo[4.1.0]heptane-1,2,6-triol is sourced from PubChem (CID 90991509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).