7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C23H26O4 — CID 51360085

IUPAC7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCCCCC1CC2=C(C(=O)OC(C)(C)O2)C(c2cccc3ccccc23)O1
InChIInChI=1S/C23H26O4/c1-4-5-11-16-14-19-20(22(24)27-23(2,3)26-19)21(25-16)18-13-8-10-15-9-6-7-12-17(15)18/h6-10,12-13,16,21H,4-5,11,14H2,1-3H3
InChIKeyPTUXSIBYNPNPKE-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.42
Rot. Bonds4

About 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360085) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360085
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCCCCC1CC2=C(C(=O)OC(C)(C)O2)C(c2cccc3ccccc23)O1
InChIInChI=1S/C23H26O4/c1-4-5-11-16-14-19-20(22(24)27-23(2,3)26-19)21(25-16)18-13-8-10-15-9-6-7-12-17(15)18/h6-10,12-13,16,21H,4-5,11,14H2,1-3H3
InChIKeyPTUXSIBYNPNPKE-UHFFFAOYSA-N
XLogP5.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360085) is 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CCCCC1CC2=C(C(=O)OC(C)(C)O2)C(c2cccc3ccccc23)O1.
What is the InChIKey of 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is PTUXSIBYNPNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-5-11-16-14-19-20(22(24)27-23(2,3)26-19)21(25-16)18-13-8-10-15-9-6-7-12-17(15)18/h6-10,12-13,16,21H,4-5,11,14H2,1-3H3.
What are the key properties of 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 366.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2,2-dimethyl-5-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).