(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]

C18H23NO5 — CID 11302046

IUPAC(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]
SMILESCC1=N[C@]2(CO1)OC[C@H]1OC(C)(C)O[C@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16(20-9-13-7-5-4-6-8-13)15-14(10-22-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeySAHWTNFNWHTHJD-XLMAVXFVSA-N
MW333.38 g/mol
LogP2.27
Rot. Bonds3

About (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]

(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] (PubChem CID 11302046) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole].

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]
PubChem CID11302046
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]
SMILESCC1=N[C@]2(CO1)OC[C@H]1OC(C)(C)O[C@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16(20-9-13-7-5-4-6-8-13)15-14(10-22-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1
InChIKeySAHWTNFNWHTHJD-XLMAVXFVSA-N
XLogP2.27
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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 (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]?
The IUPAC name of (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] (CID 11302046) is (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole].
What is the SMILES notation for (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]?
The canonical SMILES for (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] is CC1=N[C@]2(CO1)OC[C@H]1OC(C)(C)O[C@H]1[C@@H]2OCc1ccccc1.
What is the InChIKey of (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]?
The InChIKey is SAHWTNFNWHTHJD-XLMAVXFVSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-19-18(11-21-12)16(20-9-13-7-5-4-6-8-13)15-14(10-22-18)23-17(2,3)24-15/h4-8,14-16H,9-11H2,1-3H3/t14-,15-,16+,18-/m1/s1.
What are the key properties of (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole]?
(3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] has a molecular weight of 333.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aR)-2,2,2'-trimethyl-7-phenylmethoxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,4'-5H-1,3-oxazole] is sourced from PubChem (CID 11302046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).