(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C20H31NO5 — CID 90702845

IUPAC(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)C3=CCCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H31NO5/c1-18(2,3)17-21-16(24)14(10-11-22)19(4,25)20(21,12-26-17)15(23)13-8-6-5-7-9-13/h8,14,17,22,25H,5-7,9-12H2,1-4H3/t14-,17-,19-,20+/m0/s1
InChIKeyYYSUMGATTIRWND-GALXQHASSA-N
MW365.47 g/mol
LogP1.79
Rot. Bonds4

About (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 90702845) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID90702845
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C(=O)C3=CCCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H31NO5/c1-18(2,3)17-21-16(24)14(10-11-22)19(4,25)20(21,12-26-17)15(23)13-8-6-5-7-9-13/h8,14,17,22,25H,5-7,9-12H2,1-4H3/t14-,17-,19-,20+/m0/s1
InChIKeyYYSUMGATTIRWND-GALXQHASSA-N
XLogP1.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 90702845) is (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)(C)[C@@H]1OC[C@]2(C(=O)C3=CCCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YYSUMGATTIRWND-GALXQHASSA-N. The full InChI is InChI=1S/C20H31NO5/c1-18(2,3)17-21-16(24)14(10-11-22)19(4,25)20(21,12-26-17)15(23)13-8-6-5-7-9-13/h8,14,17,22,25H,5-7,9-12H2,1-4H3/t14-,17-,19-,20+/m0/s1.
What are the key properties of (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 365.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,7aS)-3-tert-butyl-7a-(cyclohexene-1-carbonyl)-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 90702845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).