prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C20H24O4 — CID 134143715

IUPACprop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESC#CCOC(=O)[C@H](C)[C@@H]1CCc2c(C)cc(OC(C)=O)c(C)c2C1
InChIInChI=1S/C20H24O4/c1-6-9-23-20(22)13(3)16-7-8-17-12(2)10-19(24-15(5)21)14(4)18(17)11-16/h1,10,13,16H,7-9,11H2,2-5H3/t13-,16-/m1/s1
InChIKeyHWLSGOMBPXGVLD-CZUORRHYSA-N
MW328.41 g/mol
LogP3.15
Rot. Bonds4

About prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134143715) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameprop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134143715
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Nameprop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESC#CCOC(=O)[C@H](C)[C@@H]1CCc2c(C)cc(OC(C)=O)c(C)c2C1
InChIInChI=1S/C20H24O4/c1-6-9-23-20(22)13(3)16-7-8-17-12(2)10-19(24-15(5)21)14(4)18(17)11-16/h1,10,13,16H,7-9,11H2,2-5H3/t13-,16-/m1/s1
InChIKeyHWLSGOMBPXGVLD-CZUORRHYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134143715) is prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is C#CCOC(=O)[C@H](C)[C@@H]1CCc2c(C)cc(OC(C)=O)c(C)c2C1.
What is the InChIKey of prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is HWLSGOMBPXGVLD-CZUORRHYSA-N. The full InChI is InChI=1S/C20H24O4/c1-6-9-23-20(22)13(3)16-7-8-17-12(2)10-19(24-15(5)21)14(4)18(17)11-16/h1,10,13,16H,7-9,11H2,2-5H3/t13-,16-/m1/s1.
What are the key properties of prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134143715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).