(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C21H22O4 — CID 142381988

IUPAC(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3C4OC(C[C@@H]4CC)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-4-6-11-7-8-13(14(9-11)24-3)16-19(22)17-15-10-12(5-2)21(25-15)18(17)20(16)23/h7-9,12,15-18,21H,5,10H2,1-3H3/t12-,15?,16?,17-,18+,21?/m0/s1
InChIKeyYUNPRUZAMXAOFD-OPDQSYAYSA-N
MW338.40 g/mol
LogP2.73
Rot. Bonds3

About (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142381988) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142381988
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3C4OC(C[C@@H]4CC)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-4-6-11-7-8-13(14(9-11)24-3)16-19(22)17-15-10-12(5-2)21(25-15)18(17)20(16)23/h7-9,12,15-18,21H,5,10H2,1-3H3/t12-,15?,16?,17-,18+,21?/m0/s1
InChIKeyYUNPRUZAMXAOFD-OPDQSYAYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381984
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142382005
(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
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381983
bromomethane;(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381982
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142381988) is (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CC#Cc1ccc(C2C(=O)[C@@H]3C4OC(C[C@@H]4CC)[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is YUNPRUZAMXAOFD-OPDQSYAYSA-N. The full InChI is InChI=1S/C21H22O4/c1-4-6-11-7-8-13(14(9-11)24-3)16-19(22)17-15-10-12(5-2)21(25-15)18(17)20(16)23/h7-9,12,15-18,21H,5,10H2,1-3H3/t12-,15?,16?,17-,18+,21?/m0/s1.
What are the key properties of (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 338.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142381988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).