(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C19H35NO5 — CID 70833310

IUPAC(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCCOCC1[C@@H](OCCCC)[C@H](OCCCC)[C@H]2COC(=O)N12
InChIInChI=1S/C19H35NO5/c1-4-7-10-22-13-15-17(23-11-8-5-2)18(24-12-9-6-3)16-14-25-19(21)20(15)16/h15-18H,4-14H2,1-3H3/t15?,16-,17-,18-/m1/s1
InChIKeyZNMYSLQVYJKKHC-QSLYMNIHSA-N
MW357.49 g/mol
LogP3.38
Rot. Bonds13

About (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 70833310) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID70833310
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Name(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCCOCC1[C@@H](OCCCC)[C@H](OCCCC)[C@H]2COC(=O)N12
InChIInChI=1S/C19H35NO5/c1-4-7-10-22-13-15-17(23-11-8-5-2)18(24-12-9-6-3)16-14-25-19(21)20(15)16/h15-18H,4-14H2,1-3H3/t15?,16-,17-,18-/m1/s1
InChIKeyZNMYSLQVYJKKHC-QSLYMNIHSA-N
XLogP3.38
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 70833310) is (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CCCCOCC1[C@@H](OCCCC)[C@H](OCCCC)[C@H]2COC(=O)N12.
What is the InChIKey of (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is ZNMYSLQVYJKKHC-QSLYMNIHSA-N. The full InChI is InChI=1S/C19H35NO5/c1-4-7-10-22-13-15-17(23-11-8-5-2)18(24-12-9-6-3)16-14-25-19(21)20(15)16/h15-18H,4-14H2,1-3H3/t15?,16-,17-,18-/m1/s1.
What are the key properties of (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 357.49 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 70833310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).