(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

C18H21NO8 — CID 11111662

IUPAC(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCOc1ccccc1C(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O
InChIInChI=1S/C18H21NO8/c1-17(2)25-12-8-24-18(14(20)13(12)26-17)9-19(16(22)27-18)15(21)10-6-4-5-7-11(10)23-3/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14+,18+/m1/s1
InChIKeyLVGVGZNEUINBCU-ZXTQRBJTSA-N
MW379.37 g/mol
LogP0.90
Rot. Bonds2

About (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one

(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (PubChem CID 11111662) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.

Molecular Properties

Compound Name(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
PubChem CID11111662
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Name(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
SMILESCOc1ccccc1C(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O
InChIInChI=1S/C18H21NO8/c1-17(2)25-12-8-24-18(14(20)13(12)26-17)9-19(16(22)27-18)15(21)10-6-4-5-7-11(10)23-3/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14+,18+/m1/s1
InChIKeyLVGVGZNEUINBCU-ZXTQRBJTSA-N
XLogP0.90
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The IUPAC name of (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one (CID 11111662) is (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one.
What is the SMILES notation for (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The canonical SMILES for (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is COc1ccccc1C(=O)N1C[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)OC1=O.
What is the InChIKey of (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
The InChIKey is LVGVGZNEUINBCU-ZXTQRBJTSA-N. The full InChI is InChI=1S/C18H21NO8/c1-17(2)25-12-8-24-18(14(20)13(12)26-17)9-19(16(22)27-18)15(21)10-6-4-5-7-11(10)23-3/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14+,18+/m1/s1.
What are the key properties of (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one?
(3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one has a molecular weight of 379.37 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5S,7'S,7'aS)-7'-hydroxy-3-(2-methoxybenzoyl)-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one is sourced from PubChem (CID 11111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).