(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one

C28H29NO4 — CID 15545459

IUPAC(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C28H29NO4/c30-26-16-24-27(33-26)28(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)18-29(24)17-21-10-4-1-5-11-21/h1-15,24-25,27-28H,16-20H2/t24-,25-,27+,28+/m0/s1
InChIKeyFYXNODXNMCARLX-RQNVWYSMSA-N
MW443.54 g/mol
LogP4.36
Rot. Bonds8

About (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one

(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one (PubChem CID 15545459) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
PubChem CID15545459
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
SMILESO=C1C[C@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)CN2Cc1ccccc1
InChIInChI=1S/C28H29NO4/c30-26-16-24-27(33-26)28(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)18-29(24)17-21-10-4-1-5-11-21/h1-15,24-25,27-28H,16-20H2/t24-,25-,27+,28+/m0/s1
InChIKeyFYXNODXNMCARLX-RQNVWYSMSA-N
XLogP4.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The IUPAC name of (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one (CID 15545459) is (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one.
What is the SMILES notation for (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The canonical SMILES for (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one is O=C1C[C@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)CN2Cc1ccccc1.
What is the InChIKey of (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The InChIKey is FYXNODXNMCARLX-RQNVWYSMSA-N. The full InChI is InChI=1S/C28H29NO4/c30-26-16-24-27(33-26)28(32-20-23-14-8-3-9-15-23)25(31-19-22-12-6-2-7-13-22)18-29(24)17-21-10-4-1-5-11-21/h1-15,24-25,27-28H,16-20H2/t24-,25-,27+,28+/m0/s1.
What are the key properties of (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one has a molecular weight of 443.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one is sourced from PubChem (CID 15545459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).