(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C30H33NO5 — CID 11005431

IUPAC(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N1C[C@H](c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H33NO5/c1-33-30-26(27(32)28-25(35-30)19-34-29(36-28)22-15-9-4-10-16-22)31-17-23(20-11-5-2-6-12-20)24(18-31)21-13-7-3-8-14-21/h2-16,23-30,32H,17-19H2,1H3/t23-,24-,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyLIFSJBJCRNHTPT-IMYFCAKISA-N
MW487.60 g/mol
LogP4.08
Rot. Bonds5

About (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11005431) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11005431
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N1C[C@H](c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C30H33NO5/c1-33-30-26(27(32)28-25(35-30)19-34-29(36-28)22-15-9-4-10-16-22)31-17-23(20-11-5-2-6-12-20)24(18-31)21-13-7-3-8-14-21/h2-16,23-30,32H,17-19H2,1H3/t23-,24-,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyLIFSJBJCRNHTPT-IMYFCAKISA-N
XLogP4.08
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11005431) is (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N1C[C@H](c2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is LIFSJBJCRNHTPT-IMYFCAKISA-N. The full InChI is InChI=1S/C30H33NO5/c1-33-30-26(27(32)28-25(35-30)19-34-29(36-28)22-15-9-4-10-16-22)31-17-23(20-11-5-2-6-12-20)24(18-31)21-13-7-3-8-14-21/h2-16,23-30,32H,17-19H2,1H3/t23-,24-,25-,26+,27+,28-,29-,30+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 487.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11005431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).