N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide

C16H21NO5 — CID 101362478

IUPACN-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
SMILESCOC1O[C@H]2[C@H](OC[C@H]2OCc2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C16H21NO5/c1-10(18)17-13-15-14(22-16(13)19-2)12(9-21-15)20-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3,(H,17,18)/t12-,13+,14-,15-,16?/m1/s1
InChIKeyNTWAVHSXALWSMZ-KJAHXBPPSA-N
MW307.35 g/mol
LogP0.85
Rot. Bonds5

About N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide

N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide (PubChem CID 101362478) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
PubChem CID101362478
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC NameN-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
SMILESCOC1O[C@H]2[C@H](OC[C@H]2OCc2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C16H21NO5/c1-10(18)17-13-15-14(22-16(13)19-2)12(9-21-15)20-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3,(H,17,18)/t12-,13+,14-,15-,16?/m1/s1
InChIKeyNTWAVHSXALWSMZ-KJAHXBPPSA-N
XLogP0.85
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide?
The IUPAC name of N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide (CID 101362478) is N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide.
What is the SMILES notation for N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide?
The canonical SMILES for N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide is COC1O[C@H]2[C@H](OC[C@H]2OCc2ccccc2)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide?
The InChIKey is NTWAVHSXALWSMZ-KJAHXBPPSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(18)17-13-15-14(22-16(13)19-2)12(9-21-15)20-8-11-6-4-3-5-7-11/h3-7,12-16H,8-9H2,1-2H3,(H,17,18)/t12-,13+,14-,15-,16?/m1/s1.
What are the key properties of N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide?
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide has a molecular weight of 307.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide is sourced from PubChem (CID 101362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).