(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one

C29H39NO5 — CID 46863408

IUPAC(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
SMILESCCCCCCCCOc1ccc(CC[C@@H]2OC[C@H]3[C@@H]2OC(=O)N3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H39NO5/c1-3-4-5-6-7-8-19-33-25-16-9-22(10-17-25)13-18-27-28-26(21-34-27)30(29(31)35-28)20-23-11-14-24(32-2)15-12-23/h9-12,14-17,26-28H,3-8,13,18-21H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyYFLBHCRPYMPBKG-KCHLEUMXSA-N
MW481.63 g/mol
LogP6.16
Rot. Bonds14

About (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one

(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one (PubChem CID 46863408) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
PubChem CID46863408
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
SMILESCCCCCCCCOc1ccc(CC[C@@H]2OC[C@H]3[C@@H]2OC(=O)N3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H39NO5/c1-3-4-5-6-7-8-19-33-25-16-9-22(10-17-25)13-18-27-28-26(21-34-27)30(29(31)35-28)20-23-11-14-24(32-2)15-12-23/h9-12,14-17,26-28H,3-8,13,18-21H2,1-2H3/t26-,27-,28-/m0/s1
InChIKeyYFLBHCRPYMPBKG-KCHLEUMXSA-N
XLogP6.16
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-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

2-[2-(4-pentoxyphenyl)ethyl]oxirane
CID 83932604
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
CID 57282111
1-hexoxy-4-pentylbenzene
CID 54277450
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
1-nonoxy-4-propylbenzene
CID 118632119
(4S,5R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)-5-heptyl-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 101398190
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
(3aR,6aS)-3-[3-(4-methoxyphenyl)propyl]-5-(6-methoxypyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133116211
5-(4-hexylphenyl)-3-(4-octoxyphenyl)-1,3-oxazolidin-2-one
CID 19956701
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719250
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one (CID 46863408) is (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one is CCCCCCCCOc1ccc(CC[C@@H]2OC[C@H]3[C@@H]2OC(=O)N3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
The InChIKey is YFLBHCRPYMPBKG-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H39NO5/c1-3-4-5-6-7-8-19-33-25-16-9-22(10-17-25)13-18-27-28-26(21-34-27)30(29(31)35-28)20-23-11-14-24(32-2)15-12-23/h9-12,14-17,26-28H,3-8,13,18-21H2,1-2H3/t26-,27-,28-/m0/s1.
What are the key properties of (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one?
(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one has a molecular weight of 481.63 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 46863408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).