(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one

C21H26O5 — CID 67561738

IUPAC(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one
SMILESO=C(CC1CCC2(CC1)OCCO2)C1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26O5/c22-18(13-16-6-8-21(9-7-16)25-10-11-26-21)19-17(14-24-20(19)23)12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2/t17-,19?/m0/s1
InChIKeyZCOIGHIJIIZKRH-KKFHFHRHSA-N
MW358.43 g/mol
LogP2.91
Rot. Bonds5

About (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one

(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one (PubChem CID 67561738) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one
PubChem CID67561738
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one
SMILESO=C(CC1CCC2(CC1)OCCO2)C1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H26O5/c22-18(13-16-6-8-21(9-7-16)25-10-11-26-21)19-17(14-24-20(19)23)12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2/t17-,19?/m0/s1
InChIKeyZCOIGHIJIIZKRH-KKFHFHRHSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one?
The IUPAC name of (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one (CID 67561738) is (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one is O=C(CC1CCC2(CC1)OCCO2)C1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one?
The InChIKey is ZCOIGHIJIIZKRH-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H26O5/c22-18(13-16-6-8-21(9-7-16)25-10-11-26-21)19-17(14-24-20(19)23)12-15-4-2-1-3-5-15/h1-5,16-17,19H,6-14H2/t17-,19?/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one?
(4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one has a molecular weight of 358.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[2-(1,4-dioxaspiro[4.5]decan-8-yl)acetyl]oxolan-2-one is sourced from PubChem (CID 67561738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).