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

C20H33NO5 — CID 24953620

IUPAC(3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H33NO5/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/h6,8,13-15,17,22-23,25H,5,7,9-12H2,1-4H3/t13-,14+,15+,17+,19+,20-/m1/s1
InChIKeyQFXOYVAPDNOWCZ-QTODTUCWSA-N
MW367.49 g/mol
LogP1.44
Rot. Bonds4

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

(3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 24953620) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID24953620
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O
InChIInChI=1S/C20H33NO5/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/h6,8,13-15,17,22-23,25H,5,7,9-12H2,1-4H3/t13-,14+,15+,17+,19+,20-/m1/s1
InChIKeyQFXOYVAPDNOWCZ-QTODTUCWSA-N
XLogP1.44
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 24953620) is (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is QFXOYVAPDNOWCZ-QTODTUCWSA-N. The full InChI is InChI=1S/C20H33NO5/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/h6,8,13-15,17,22-23,25H,5,7,9-12H2,1-4H3/t13-,14+,15+,17+,19+,20-/m1/s1.
What are the key properties of (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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 367.49 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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 24953620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).