(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C23H33NO4 — CID 11188370

IUPAC(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCCC/C=C/C(O)[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1
InChIInChI=1S/C23H33NO4/c1-4-5-6-10-13-20(25)18-14-21(26)24-19(16-27-3)22(28-23(24,2)15-18)17-11-8-7-9-12-17/h7-13,18-20,22,25H,4-6,14-16H2,1-3H3/b13-10+/t18-,19+,20?,22+,23-/m1/s1
InChIKeyKAYVZXHITNLPRJ-GCYGOIGKSA-N
MW387.52 g/mol
LogP3.84
Rot. Bonds8

About (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11188370) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11188370
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCCC/C=C/C(O)[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1
InChIInChI=1S/C23H33NO4/c1-4-5-6-10-13-20(25)18-14-21(26)24-19(16-27-3)22(28-23(24,2)15-18)17-11-8-7-9-12-17/h7-13,18-20,22,25H,4-6,14-16H2,1-3H3/b13-10+/t18-,19+,20?,22+,23-/m1/s1
InChIKeyKAYVZXHITNLPRJ-GCYGOIGKSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191255
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
(1S,2R,8aR)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-1-(4-fluorophenyl)-8-hydroxyhexahydroindolizin-5(1H)-one
CID 57961429
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 89135475
(2R,3S,8aS)-8a-methyl-5-oxo-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
CID 10516518
(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10619100
[(8R,8aS)-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl] acetate
CID 101966483
(7S,8R,8aS)-7-ethyl-8-phenylmethoxy-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 102151512
(8r,8As)-8-(benzyloxy)-5-indolizidinone
CID 129822236

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11188370) is (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CCCC/C=C/C(O)[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1.
What is the InChIKey of (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is KAYVZXHITNLPRJ-GCYGOIGKSA-N. The full InChI is InChI=1S/C23H33NO4/c1-4-5-6-10-13-20(25)18-14-21(26)24-19(16-27-3)22(28-23(24,2)15-18)17-11-8-7-9-12-17/h7-13,18-20,22,25H,4-6,14-16H2,1-3H3/b13-10+/t18-,19+,20?,22+,23-/m1/s1.
What are the key properties of (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 387.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).