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

C19H18O4 — CID 135170401

IUPAC(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C19H18O4/c1-3-4-10-5-6-11(14(9-10)22-2)15-18(20)16-12-7-8-13(23-12)17(16)19(15)21/h5-6,9,12-13,15-17H,7-8H2,1-2H3/t12?,13?,15?,16-,17+
InChIKeyAZHSZWKKCAGKHY-KDLSUVHGSA-N
MW310.35 g/mol
LogP2.10
Rot. Bonds2

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

(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 135170401) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID135170401
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C19H18O4/c1-3-4-10-5-6-11(14(9-10)22-2)15-18(20)16-12-7-8-13(23-12)17(16)19(15)21/h5-6,9,12-13,15-17H,7-8H2,1-2H3/t12?,13?,15?,16-,17+
InChIKeyAZHSZWKKCAGKHY-KDLSUVHGSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.10
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

(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
(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
(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
[(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
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381984
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
bromomethane;(2R,6S)-8-ethyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142382005
(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 143771550
(2R,6S)-8-ethenyl-4-(2-methoxyphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381983
3-[2-methoxy-4-prop-1-ynyl-6-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118610808

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 135170401) is (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2S,6R)-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]3C4CCC(O4)[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is AZHSZWKKCAGKHY-KDLSUVHGSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-4-10-5-6-11(14(9-10)22-2)15-18(20)16-12-7-8-13(23-12)17(16)19(15)21/h5-6,9,12-13,15-17H,7-8H2,1-2H3/t12?,13?,15?,16-,17+.
What are the key properties of (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 310.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 135170401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).