methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate

C21H28O4 — CID 162866858

IUPACmethyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate
SMILESC=C[C@@]1(C)C(=O)C=C2C(=CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC)[C@@H]1O
InChIInChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1
InChIKeyPIKVMTGDQLPDPG-PSOYPTMXSA-N
MW344.45 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate

methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate (PubChem CID 162866858) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate
PubChem CID162866858
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate
SMILESC=C[C@@]1(C)C(=O)C=C2C(=CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC)[C@@H]1O
InChIInChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1
InChIKeyPIKVMTGDQLPDPG-PSOYPTMXSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate with MolForge

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CID 6604439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate (CID 162866858) is methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate is C=C[C@@]1(C)C(=O)C=C2C(=CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC)[C@@H]1O.
What is the InChIKey of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate?
The InChIKey is PIKVMTGDQLPDPG-PSOYPTMXSA-N. The full InChI is InChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1.
What are the key properties of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate?
methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate has a molecular weight of 344.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 162866858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).