(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

C20H20O5 — CID 146552383

IUPAC(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
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@@H]4CO)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H20O5/c1-3-4-10-5-6-12(13(7-10)24-2)15-18(22)16-14-8-11(9-21)20(25-14)17(16)19(15)23/h5-7,11,14-17,20-21H,8-9H2,1-2H3/t11-,14+,15?,16+,17-,20-/m1/s1
InChIKeyZEWVPRPSTKYJTK-KWGZMELYSA-N
MW340.38 g/mol
LogP1.31
Rot. Bonds3

About (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

(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 (PubChem CID 146552383) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146552383
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(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
SMILESCC#Cc1ccc(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@@H]4CO)[C@@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H20O5/c1-3-4-10-5-6-12(13(7-10)24-2)15-18(22)16-14-8-11(9-21)20(25-14)17(16)19(15)23/h5-7,11,14-17,20-21H,8-9H2,1-2H3/t11-,14+,15?,16+,17-,20-/m1/s1
InChIKeyZEWVPRPSTKYJTK-KWGZMELYSA-N
XLogP1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381984
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-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
[(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
[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
CID 142382011
2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-5,5-dipropylcyclohexane-1,3-dione
CID 134172417

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#Cc1ccc(C2C(=O)[C@@H]3[C@@H]4O[C@@H](C[C@@H]4CO)[C@@H]3C2=O)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is ZEWVPRPSTKYJTK-KWGZMELYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-4-10-5-6-12(13(7-10)24-2)15-18(22)16-14-8-11(9-21)20(25-14)17(16)19(15)23/h5-7,11,14-17,20-21H,8-9H2,1-2H3/t11-,14+,15?,16+,17-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146552383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).