[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate

C30H32O4 — CID 159216620

IUPAC[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate
SMILESCC(CC(=O)O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)c1ccccc1
InChIInChI=1S/C30H32O4/c1-22(25-15-9-4-10-16-25)17-27(31)34-28-29-32-21-26(33-29)20-30(28,18-23-11-5-2-6-12-23)19-24-13-7-3-8-14-24/h2-16,22,26,28-29H,17-21H2,1H3/t22?,26-,28+,29+/m0/s1
InChIKeyKRDPXCXQZNCFQN-RRDQFQADSA-N
MW456.58 g/mol
LogP5.71
Rot. Bonds8

About [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate

[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate (PubChem CID 159216620) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate.

Molecular Properties

Compound Name[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate
PubChem CID159216620
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate
SMILESCC(CC(=O)O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)c1ccccc1
InChIInChI=1S/C30H32O4/c1-22(25-15-9-4-10-16-25)17-27(31)34-28-29-32-21-26(33-29)20-30(28,18-23-11-5-2-6-12-23)19-24-13-7-3-8-14-24/h2-16,22,26,28-29H,17-21H2,1H3/t22?,26-,28+,29+/m0/s1
InChIKeyKRDPXCXQZNCFQN-RRDQFQADSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate 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

[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138514744
(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 2,2-diphenylacetate
CID 359628
[(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate
CID 138514636
[(1S,4S,6E,9S,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
CID 23899965
(2R,3S)-2-Benzyl-3-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)butanolide
CID 139078530
methyl (1S,4S,5S,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 139183383
methyl (1R,4R,5R,7S)-4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 139183384
((3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-5H-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)methyl 6,8,8-trimethyl-4-phenylnona-4,5-dienoate
CID 168301633
Methyl 4-benzyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 176426662
Methyl 4-benzyl-7-ethyl-5-methoxy-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 176426669
[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] 3-phenylpropanoate
CID 23777625
trans-4-(4-Decanoyl-4-biphenylyl)cyclohexyl tetrahydropyranyl ether
CID 67819740

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate?
The IUPAC name of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate (CID 159216620) is [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate.
What is the SMILES notation for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate?
The canonical SMILES for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate is CC(CC(=O)O[C@@H]1[C@@H]2OC[C@H](CC1(Cc1ccccc1)Cc1ccccc1)O2)c1ccccc1.
What is the InChIKey of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate?
The InChIKey is KRDPXCXQZNCFQN-RRDQFQADSA-N. The full InChI is InChI=1S/C30H32O4/c1-22(25-15-9-4-10-16-25)17-27(31)34-28-29-32-21-26(33-29)20-30(28,18-23-11-5-2-6-12-23)19-24-13-7-3-8-14-24/h2-16,22,26,28-29H,17-21H2,1H3/t22?,26-,28+,29+/m0/s1.
What are the key properties of [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate?
[(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate has a molecular weight of 456.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-3,3-dibenzyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenylbutanoate is sourced from PubChem (CID 159216620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).