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

C20H31NO5 — CID 70671319

IUPAC(3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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)[C@@H]3C=CCCC3)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/h6,8,13-14,17,22,25H,5,7,9-12H2,1-4H3/t13-,14+,17+,19+,20-/m1/s1
InChIKeyLXOJVWUUPYDCSA-NRAVYYBTSA-N
MW365.47 g/mol
LogP1.64
Rot. Bonds4

About (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-1-carbonyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 70671319) 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-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-1-carbonyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID70671319
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name(3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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)[C@@H]3C=CCCC3)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/h6,8,13-14,17,22,25H,5,7,9-12H2,1-4H3/t13-,14+,17+,19+,20-/m1/s1
InChIKeyLXOJVWUUPYDCSA-NRAVYYBTSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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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Related Compounds

tert-butyl (6S,7R,8R)-7-[(E)-hept-5-enyl]-7-hydroxy-6-methyl-5-oxo-1,2,3,6-tetrahydropyrrolizine-8-carboxylate
CID 134846831
(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
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 57872148
(3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872154
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872160
(3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6,6a-tetramethyl-3,3a-dihydro-2H-furo[2,3-c]pyrrol-4-one
CID 57872169
6-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,5,6,6a-tetramethyl-3,3a-dihydro-2H-furo[2,3-c]pyrrol-4-one
CID 57872170
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872171
methyl (3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872182
methyl (3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 57872190
6-[Cyclohex-2-en-1-yl(hydroxy)methyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872193
(3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872206

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-1-carbonyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 70671319) is (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-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)[C@@H]3C=CCCC3)N1C(=O)[C@H](CCO)[C@]2(C)O.
What is the InChIKey of (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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 LXOJVWUUPYDCSA-NRAVYYBTSA-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/h6,8,13-14,17,22,25H,5,7,9-12H2,1-4H3/t13-,14+,17+,19+,20-/m1/s1.
What are the key properties of (3S,6R,7S,7aS)-3-tert-butyl-7a-[(1S)-cyclohex-2-ene-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-[(1S)-cyclohex-2-ene-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 1.64, 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-[(1S)-cyclohex-2-ene-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 70671319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).