(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one

C17H29NO8 — CID 101017610

IUPAC(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one
SMILESCOC[C@@H](OC)[C@H]1O[C@H]2[C@H](OC(=O)N2C(=O)[C@@H](C)[C@H](O)C(C)C)[C@H]1OC
InChIInChI=1S/C17H29NO8/c1-8(2)11(19)9(3)15(20)18-16-14(26-17(18)21)13(24-6)12(25-16)10(23-5)7-22-4/h8-14,16,19H,7H2,1-6H3/t9-,10+,11+,12+,13-,14+,16-/m0/s1
InChIKeyXZLVVQIQVDIJRM-LEGRVNILSA-N
MW375.42 g/mol
LogP0.39
Rot. Bonds8

About (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one

(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one (PubChem CID 101017610) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one
PubChem CID101017610
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one
SMILESCOC[C@@H](OC)[C@H]1O[C@H]2[C@H](OC(=O)N2C(=O)[C@@H](C)[C@H](O)C(C)C)[C@H]1OC
InChIInChI=1S/C17H29NO8/c1-8(2)11(19)9(3)15(20)18-16-14(26-17(18)21)13(24-6)12(25-16)10(23-5)7-22-4/h8-14,16,19H,7H2,1-6H3/t9-,10+,11+,12+,13-,14+,16-/m0/s1
InChIKeyXZLVVQIQVDIJRM-LEGRVNILSA-N
XLogP0.39
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one (CID 101017610) is (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one is COC[C@@H](OC)[C@H]1O[C@H]2[C@H](OC(=O)N2C(=O)[C@@H](C)[C@H](O)C(C)C)[C@H]1OC.
What is the InChIKey of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one?
The InChIKey is XZLVVQIQVDIJRM-LEGRVNILSA-N. The full InChI is InChI=1S/C17H29NO8/c1-8(2)11(19)9(3)15(20)18-16-14(26-17(18)21)13(24-6)12(25-16)10(23-5)7-22-4/h8-14,16,19H,7H2,1-6H3/t9-,10+,11+,12+,13-,14+,16-/m0/s1.
What are the key properties of (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one?
(3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one has a molecular weight of 375.42 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,6aR)-5-[(1R)-1,2-dimethoxyethyl]-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-6-methoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 101017610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).