(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one

C24H20O3 — CID 11325743

IUPAC(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)O[C@H]2c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H20O3/c1-23(2)22(25)21-20(26-24(23,3)27-21)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21H,1-3H3/t20-,21+,24+/m0/s1
InChIKeyPUYHJSZCSBPBIA-YZUZCNPQSA-N
MW356.42 g/mol
LogP5.37
Rot. Bonds1

About (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one

(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one (PubChem CID 11325743) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one
PubChem CID11325743
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one
SMILESCC1(C)C(=O)[C@@H]2O[C@@]1(C)O[C@H]2c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H20O3/c1-23(2)22(25)21-20(26-24(23,3)27-21)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21H,1-3H3/t20-,21+,24+/m0/s1
InChIKeyPUYHJSZCSBPBIA-YZUZCNPQSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 16753688
ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806928
(1'R,3E,4R,5'S,7'S)-3-benzylidene-5'-methylspiro[1,2-dihydronaphthalene-4,8'-9,10-dioxatricyclo[5.2.1.01,5]decane]-6'-one
CID 139090338
12,12-Dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-15-one
CID 146170189
12,12-Dimethyl-1-phenyl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaen-15-one
CID 146170190
(3aS,6aS)-2,2-dimethyl-5-naphthalen-1-yl-3a-(trityloxymethyl)-6aH-cyclopenta[d][1,3]dioxol-4-one
CID 154708897
(1'S,3E,6'R,8'R)-3-[(4-fluorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 102371187
(1S,4R)-1,6,6-trimethyl-1',2',3',4'-tetraphenylspiro[2,7-dioxabicyclo[2.2.1]heptane-3,5'-cyclopenta-1,3-diene]-5-one
CID 10918251
(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
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Naphthalen-1-yl-(2-naphthalen-1-yl-2-phenyl-1,3-dioxolan-4-yl)methanone
CID 20370983
(2-Methyl-2-phenyl-1,3-dioxolan-4-yl)-naphthalen-1-ylmethanone
CID 20370984
(2-Methyl-2-naphthalen-2-yl-1,3-dioxolan-4-yl)-phenylmethanone
CID 20370987

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one?
The IUPAC name of (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one (CID 11325743) is (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one is CC1(C)C(=O)[C@@H]2O[C@@]1(C)O[C@H]2c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one?
The InChIKey is PUYHJSZCSBPBIA-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H20O3/c1-23(2)22(25)21-20(26-24(23,3)27-21)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21H,1-3H3/t20-,21+,24+/m0/s1.
What are the key properties of (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one?
(1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one has a molecular weight of 356.42 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-1,6,6-trimethyl-3-pyren-1-yl-2,7-dioxabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 11325743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).