[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate

C23H33NO6 — CID 57199314

IUPAC[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate
SMILESCCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)C(O)[C@H]21
InChIInChI=1S/C23H33NO6/c1-4-5-6-10-13-24-14-18(28-15(2)25)22(29-16(3)26)23-19(24)20(27)21(30-23)17-11-8-7-9-12-17/h7-9,11-12,18-23,27H,4-6,10,13-14H2,1-3H3/t18-,19+,20?,21?,22+,23+/m0/s1
InChIKeyRQRSVYAHERMZNP-MSZMKUEJSA-N
MW419.52 g/mol
LogP2.62
Rot. Bonds8

About [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate

[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate (PubChem CID 57199314) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate
PubChem CID57199314
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate
SMILESCCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)C(O)[C@H]21
InChIInChI=1S/C23H33NO6/c1-4-5-6-10-13-24-14-18(28-15(2)25)22(29-16(3)26)23-19(24)20(27)21(30-23)17-11-8-7-9-12-17/h7-9,11-12,18-23,27H,4-6,10,13-14H2,1-3H3/t18-,19+,20?,21?,22+,23+/m0/s1
InChIKeyRQRSVYAHERMZNP-MSZMKUEJSA-N
XLogP2.62
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-phenylmethoxyhexyl)piperidine-3,4,5-triol
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CID 451465
Castanospermine, 6-O-(3-methylbenzoyl)-
CID 451524
Benzoic acid, 4-methyl-, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
CID 451534
7-O-(4-Methylbenzoyl)castanospermine
CID 3000231
(2R,3S,4S,5R)-1-octyl-4-phenylmethoxy-2-prop-2-enylpiperidine-3,5-diol
CID 118725584
(6E,7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-7-ol
CID 5470307
benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
beta-6-(2-Benzyloxyethyl)-Swainsonine
CID 389715
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
1,6,7,8-Indolizinetetrol, octahydro-, 1,6-dibenzoate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579529

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate?
The IUPAC name of [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate (CID 57199314) is [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate?
The canonical SMILES for [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate is CCCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)C(O)[C@H]21.
What is the InChIKey of [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate?
The InChIKey is RQRSVYAHERMZNP-MSZMKUEJSA-N. The full InChI is InChI=1S/C23H33NO6/c1-4-5-6-10-13-24-14-18(28-15(2)25)22(29-16(3)26)23-19(24)20(27)21(30-23)17-11-8-7-9-12-17/h7-9,11-12,18-23,27H,4-6,10,13-14H2,1-3H3/t18-,19+,20?,21?,22+,23+/m0/s1.
What are the key properties of [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate?
[(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate has a molecular weight of 419.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7R,7aR)-7-acetyloxy-4-hexyl-3-hydroxy-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl] acetate is sourced from PubChem (CID 57199314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).