(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]

C18H23NO5 — CID 67918250

IUPAC(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
SMILESCC1=N[C@]2(CO1)O[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16-15(23-17(2,3)24-16)14(22-18)10-20-9-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16-,18-/m1/s1
InChIKeyUXZWMNGWTASXSK-YFHUEUNASA-N
MW333.38 g/mol
LogP2.27
Rot. Bonds4

About (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]

(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] (PubChem CID 67918250) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole].

Molecular Properties

Compound Name(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
PubChem CID67918250
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
SMILESCC1=N[C@]2(CO1)O[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16-15(23-17(2,3)24-16)14(22-18)10-20-9-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16-,18-/m1/s1
InChIKeyUXZWMNGWTASXSK-YFHUEUNASA-N
XLogP2.27
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The IUPAC name of (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] (CID 67918250) is (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole].
What is the SMILES notation for (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The canonical SMILES for (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] is CC1=N[C@]2(CO1)O[C@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
The InChIKey is UXZWMNGWTASXSK-YFHUEUNASA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16-15(23-17(2,3)24-16)14(22-18)10-20-9-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16-,18-/m1/s1.
What are the key properties of (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]?
(3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] has a molecular weight of 333.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,6'R,6'aR)-2,2',2'-trimethyl-6'-(phenylmethoxymethyl)spiro[5H-1,3-oxazole-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole] is sourced from PubChem (CID 67918250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).