2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate

C27H37NO6 — CID 16724937

IUPAC2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate
SMILESCC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCOC(=O)c1ccccc1)[C@]2(C)O
InChIInChI=1S/C27H37NO6/c1-25(2,3)24-28-22(30)20(15-16-33-23(31)19-13-9-6-10-14-19)26(4,32)27(28,17-34-24)21(29)18-11-7-5-8-12-18/h6-7,9-11,13-14,18,20-21,24,29,32H,5,8,12,15-17H2,1-4H3/t18-,20+,21-,24+,26+,27-/m1/s1
InChIKeyLVQDHLYSBKELTG-OVJQVNGJSA-N
MW471.59 g/mol
LogP3.30
Rot. Bonds6

About 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate

2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate (PubChem CID 16724937) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate
PubChem CID16724937
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate
SMILESCC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCOC(=O)c1ccccc1)[C@]2(C)O
InChIInChI=1S/C27H37NO6/c1-25(2,3)24-28-22(30)20(15-16-33-23(31)19-13-9-6-10-14-19)26(4,32)27(28,17-34-24)21(29)18-11-7-5-8-12-18/h6-7,9-11,13-14,18,20-21,24,29,32H,5,8,12,15-17H2,1-4H3/t18-,20+,21-,24+,26+,27-/m1/s1
InChIKeyLVQDHLYSBKELTG-OVJQVNGJSA-N
XLogP3.30
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate?
The IUPAC name of 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate (CID 16724937) is 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate.
What is the SMILES notation for 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate?
The canonical SMILES for 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate is CC(C)(C)[C@@H]1OC[C@]2([C@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCOC(=O)c1ccccc1)[C@]2(C)O.
What is the InChIKey of 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate?
The InChIKey is LVQDHLYSBKELTG-OVJQVNGJSA-N. The full InChI is InChI=1S/C27H37NO6/c1-25(2,3)24-28-22(30)20(15-16-33-23(31)19-13-9-6-10-14-19)26(4,32)27(28,17-34-24)21(29)18-11-7-5-8-12-18/h6-7,9-11,13-14,18,20-21,24,29,32H,5,8,12,15-17H2,1-4H3/t18-,20+,21-,24+,26+,27-/m1/s1.
What are the key properties of 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate?
2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate has a molecular weight of 471.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R,7S,7aR)-3-tert-butyl-7a-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethyl benzoate is sourced from PubChem (CID 16724937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).