[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

C32H45NO11 — CID 71168264

IUPAC[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@H](OC2=CO[C@@H]3OC(C)(C)O[C@H]3C2OCCCC)[C@@H]2C(OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C32H45NO11/c1-6-8-15-36-18-22-26(39-20(3)34)27-24(33(31(35)42-27)17-21-13-11-10-12-14-21)29(40-22)41-23-19-38-30-28(43-32(4,5)44-30)25(23)37-16-9-7-2/h10-14,19,22,24-30H,6-9,15-18H2,1-5H3/t22?,24-,25?,26+,27?,28-,29+,30+/m0/s1
InChIKeyQTUHDDFVDUPXIK-GKJJLODVSA-N
MW619.71 g/mol
LogP4.40
Rot. Bonds14

About [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (PubChem CID 71168264) has the molecular formula C32H45NO11 and a molecular weight of 619.71 g/mol. Its IUPAC name is [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
PubChem CID71168264
Molecular FormulaC32H45NO11
Molecular Weight619.71 g/mol
Exact Mass619.30
IUPAC Name[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@H](OC2=CO[C@@H]3OC(C)(C)O[C@H]3C2OCCCC)[C@@H]2C(OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C32H45NO11/c1-6-8-15-36-18-22-26(39-20(3)34)27-24(33(31(35)42-27)17-21-13-11-10-12-14-21)29(40-22)41-23-19-38-30-28(43-32(4,5)44-30)25(23)37-16-9-7-2/h10-14,19,22,24-30H,6-9,15-18H2,1-5H3/t22?,24-,25?,26+,27?,28-,29+,30+/m0/s1
InChIKeyQTUHDDFVDUPXIK-GKJJLODVSA-N
XLogP4.40
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The IUPAC name of [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (CID 71168264) is [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.
What is the SMILES notation for [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The canonical SMILES for [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is CCCCOCC1O[C@H](OC2=CO[C@@H]3OC(C)(C)O[C@H]3C2OCCCC)[C@@H]2C(OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The InChIKey is QTUHDDFVDUPXIK-GKJJLODVSA-N. The full InChI is InChI=1S/C32H45NO11/c1-6-8-15-36-18-22-26(39-20(3)34)27-24(33(31(35)42-27)17-21-13-11-10-12-14-21)29(40-22)41-23-19-38-30-28(43-32(4,5)44-30)25(23)37-16-9-7-2/h10-14,19,22,24-30H,6-9,15-18H2,1-5H3/t22?,24-,25?,26+,27?,28-,29+,30+/m0/s1.
What are the key properties of [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate has a molecular weight of 619.71 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is sourced from PubChem (CID 71168264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).