ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate

C22H24O5 — CID 102283068

IUPACethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C22H24O5/c1-4-26-19(23)16-12-22(21(2,3)25)18(20(24)27-22)17(16)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-18,25H,4,12H2,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyFDPIWZRXLBWUDQ-OZQHCQBDSA-N
MW368.43 g/mol
LogP3.19
Rot. Bonds4

About ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate

ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 102283068) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID102283068
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nameethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C22H24O5/c1-4-26-19(23)16-12-22(21(2,3)25)18(20(24)27-22)17(16)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-18,25H,4,12H2,1-3H3/t16-,17-,18-,22-/m1/s1
InChIKeyFDPIWZRXLBWUDQ-OZQHCQBDSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate (CID 102283068) is ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(C(C)(C)O)OC(=O)[C@H]2[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is FDPIWZRXLBWUDQ-OZQHCQBDSA-N. The full InChI is InChI=1S/C22H24O5/c1-4-26-19(23)16-12-22(21(2,3)25)18(20(24)27-22)17(16)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16-18,25H,4,12H2,1-3H3/t16-,17-,18-,22-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,5R)-5-(2-hydroxypropan-2-yl)-2-naphthalen-1-yl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 102283068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).