[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate

C23H24O5 — CID 135170413

IUPAC[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate
SMILESCC#Cc1ccc(C2=C(OC(=O)C(C)C)C3C4CCC(O4)[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C23H24O5/c1-5-6-13-7-8-14(17(11-13)26-4)18-21(24)19-15-9-10-16(27-15)20(19)22(18)28-23(25)12(2)3/h7-8,11-12,15-16,19-20H,9-10H2,1-4H3/t15?,16?,19-,20?/m1/s1
InChIKeyKDZJUYBJDIQASM-VYJHHOQDSA-N
MW380.44 g/mol
LogP3.35
Rot. Bonds4

About [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate

[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate (PubChem CID 135170413) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate
PubChem CID135170413
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate
SMILESCC#Cc1ccc(C2=C(OC(=O)C(C)C)C3C4CCC(O4)[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C23H24O5/c1-5-6-13-7-8-14(17(11-13)26-4)18-21(24)19-15-9-10-16(27-15)20(19)22(18)28-23(25)12(2)3/h7-8,11-12,15-16,19-20H,9-10H2,1-4H3/t15?,16?,19-,20?/m1/s1
InChIKeyKDZJUYBJDIQASM-VYJHHOQDSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
CID 143758863
4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
CID 146589408
[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
CID 142382011
(1S,2R,6S,7R,8R)-8-(hydroxymethyl)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 146552383
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381985
1-(2-ethenyl-3-ethyl-6-methylidenecyclohexen-1-yl)-2-methoxy-4-prop-1-ynylbenzene
CID 166463476
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
CID 89420964
[4-(1,3-dioxolan-2-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 170874022
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
(2-methoxyphenyl) 2-methylpropanoate
CID 836904

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate?
The IUPAC name of [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate (CID 135170413) is [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate?
The canonical SMILES for [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate is CC#Cc1ccc(C2=C(OC(=O)C(C)C)C3C4CCC(O4)[C@H]3C2=O)c(OC)c1.
What is the InChIKey of [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate?
The InChIKey is KDZJUYBJDIQASM-VYJHHOQDSA-N. The full InChI is InChI=1S/C23H24O5/c1-5-6-13-7-8-14(17(11-13)26-4)18-21(24)19-15-9-10-16(27-15)20(19)22(18)28-23(25)12(2)3/h7-8,11-12,15-16,19-20H,9-10H2,1-4H3/t15?,16?,19-,20?/m1/s1.
What are the key properties of [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate?
[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate is sourced from PubChem (CID 135170413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).