(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

C36H44O6 — CID 11444524

IUPAC(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESO=C1C[C@H]2O[C@@H]([C@@H](CCCC[C@@H](CCOCc3ccccc3)OCc3ccccc3)OCc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C36H44O6/c37-36-24-35-34(42-36)21-20-33(41-35)32(40-27-30-16-8-3-9-17-30)19-11-10-18-31(39-26-29-14-6-2-7-15-29)22-23-38-25-28-12-4-1-5-13-28/h1-9,12-17,31-35H,10-11,18-27H2/t31-,32+,33+,34+,35+/m0/s1
InChIKeyWWUFWPWFWZMYTC-IVSKGHNCSA-N
MW572.74 g/mol
LogP7.19
Rot. Bonds17

About (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (PubChem CID 11444524) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
PubChem CID11444524
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESO=C1C[C@H]2O[C@@H]([C@@H](CCCC[C@@H](CCOCc3ccccc3)OCc3ccccc3)OCc3ccccc3)CC[C@H]2O1
InChIInChI=1S/C36H44O6/c37-36-24-35-34(42-36)21-20-33(41-35)32(40-27-30-16-8-3-9-17-30)19-11-10-18-31(39-26-29-14-6-2-7-15-29)22-23-38-25-28-12-4-1-5-13-28/h1-9,12-17,31-35H,10-11,18-27H2/t31-,32+,33+,34+,35+/m0/s1
InChIKeyWWUFWPWFWZMYTC-IVSKGHNCSA-N
XLogP7.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-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

(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
[(2R,3S,3aS,6aR)-5-oxo-2-[(S)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 118715708
8,9-Bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
Benzeneacetic acid, 1,1'-(1-phenyl-1,2-ethanediyl) ester
CID 111027
[(2S,3S,4R,5R,6R)-5-acetyloxy-2-benzyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 23628271
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
[(2R,3S,3aS,6aR)-5-oxo-2-[(R)-phenyl-[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] (E)-3-phenylprop-2-enoate
CID 102264197
[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414287
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414049

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (CID 11444524) is (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is O=C1C[C@H]2O[C@@H]([C@@H](CCCC[C@@H](CCOCc3ccccc3)OCc3ccccc3)OCc3ccccc3)CC[C@H]2O1.
What is the InChIKey of (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The InChIKey is WWUFWPWFWZMYTC-IVSKGHNCSA-N. The full InChI is InChI=1S/C36H44O6/c37-36-24-35-34(42-36)21-20-33(41-35)32(40-27-30-16-8-3-9-17-30)19-11-10-18-31(39-26-29-14-6-2-7-15-29)22-23-38-25-28-12-4-1-5-13-28/h1-9,12-17,31-35H,10-11,18-27H2/t31-,32+,33+,34+,35+/m0/s1.
What are the key properties of (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one has a molecular weight of 572.74 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 11444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).