(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C21H24O5 — CID 123706822

IUPAC(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](C5OCCO5)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C21H24O5/c1-10-8-11(2)14(12(3)9-10)16-18(22)15-13-4-5-21(26-13,17(15)19(16)23)20-24-6-7-25-20/h8-9,13,15-17,20H,4-7H2,1-3H3/t13-,15-,16?,17+,21+/m0/s1
InChIKeyKUNFOXGGPRUKIT-AKIMDFQFSA-N
MW356.42 g/mol
LogP2.38
Rot. Bonds2

About (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123706822) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123706822
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](C5OCCO5)(O4)[C@H]3C2=O)c(C)c1
InChIInChI=1S/C21H24O5/c1-10-8-11(2)14(12(3)9-10)16-18(22)15-13-4-5-21(26-13,17(15)19(16)23)20-24-6-7-25-20/h8-9,13,15-17,20H,4-7H2,1-3H3/t13-,15-,16?,17+,21+/m0/s1
InChIKeyKUNFOXGGPRUKIT-AKIMDFQFSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

2-[[(1R,2S,6R,7S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-1-yl]methoxy]acetonitrile
CID 123936723
(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98525273
(1R,2S,6R,7S)-4-(2,6-diethyl-4-methylphenyl)-1-(methoxymethyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123794928
S-[(1R,2R,6S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl] ethanethioate
CID 123996204
methyl (1S,7S)-7-methyl-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-8-carboxylate
CID 123651993
4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 54076048
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624
(1S,2R,6S,7R,8S)-8-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123948849
2'-(2-bromo-4,6-dimethylphenyl)spiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-indene]-1',3'-dione
CID 91412791
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
4-(2,4,6-trimethylphenyl)azetidin-2-one
CID 64664712
(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776086

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123706822) is (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)[C@H]3[C@@H]4CC[C@@](C5OCCO5)(O4)[C@H]3C2=O)c(C)c1.
What is the InChIKey of (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KUNFOXGGPRUKIT-AKIMDFQFSA-N. The full InChI is InChI=1S/C21H24O5/c1-10-8-11(2)14(12(3)9-10)16-18(22)15-13-4-5-21(26-13,17(15)19(16)23)20-24-6-7-25-20/h8-9,13,15-17,20H,4-7H2,1-3H3/t13-,15-,16?,17+,21+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 356.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-1-(1,3-dioxolan-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123706822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).