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

C20H20O4 — CID 142381985

IUPAC(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@H]3C4CC[C@@](C)(O4)[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H20O4/c1-4-5-11-6-7-12(14(10-11)23-3)15-18(21)16-13-8-9-20(2,24-13)17(16)19(15)22/h6-7,10,13,15-17H,8-9H2,1-3H3/t13?,15?,16-,17+,20+/m0/s1
InChIKeyDBTISCKGHVSRDL-SWENHXOTSA-N
MW324.38 g/mol
LogP2.49
Rot. Bonds2

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

(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142381985) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142381985
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC#Cc1ccc(C2C(=O)[C@H]3C4CC[C@@](C)(O4)[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H20O4/c1-4-5-11-6-7-12(14(10-11)23-3)15-18(21)16-13-8-9-20(2,24-13)17(16)19(15)22/h6-7,10,13,15-17H,8-9H2,1-3H3/t13?,15?,16-,17+,20+/m0/s1
InChIKeyDBTISCKGHVSRDL-SWENHXOTSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.49
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

(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
(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
2-(2-methoxy-4-prop-1-ynylphenyl)cyclohexane-1,3-dione
CID 129303397
3-[2-(difluoromethoxy)-4-prop-1-ynylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 118616244
(1R,2S,6R,7R)-4-[2-(4-chlorophenyl)-5-ethyl-1,3-thiazol-4-yl]-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59584608
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
(2R,6S)-4-(4-bromo-2-methoxyphenyl)-8-ethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381984
[(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
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124811048
4-prop-1-ynylbenzene-1,2-diamine
CID 129073415
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 (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CC#Cc1ccc(C2C(=O)[C@H]3C4CC[C@@](C)(O4)[C@H]3C2=O)c(OC)c1.
What is the InChIKey of (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DBTISCKGHVSRDL-SWENHXOTSA-N. The full InChI is InChI=1S/C20H20O4/c1-4-5-11-6-7-12(14(10-11)23-3)15-18(21)16-13-8-9-20(2,24-13)17(16)19(15)22/h6-7,10,13,15-17H,8-9H2,1-3H3/t13?,15?,16-,17+,20+/m0/s1.
What are the key properties of (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 324.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-1-methyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142381985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).