(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C20H26O4 — CID 53299603

IUPAC(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C20H26O4/c1-13(2)16-12-17-18(19(21)24-20(3,4)23-17)15(22-16)11-10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyZCBIJRZRBLFDLN-HOTGVXAUSA-N
MW330.42 g/mol
LogP4.00
Rot. Bonds4

About (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 53299603) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID53299603
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C20H26O4/c1-13(2)16-12-17-18(19(21)24-20(3,4)23-17)15(22-16)11-10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyZCBIJRZRBLFDLN-HOTGVXAUSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 53299603) is (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC(C)[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1.
What is the InChIKey of (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is ZCBIJRZRBLFDLN-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26O4/c1-13(2)16-12-17-18(19(21)24-20(3,4)23-17)15(22-16)11-10-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 330.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2,2-dimethyl-5-(2-phenylethyl)-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 53299603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).