(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one

C33H37NO6 — CID 24795632

IUPAC(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3[C@@H](OCc4ccccc4)CCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C33H37NO6/c1-33(2)39-31-30(37-22-25-16-10-5-11-17-25)29(38-32(31)40-33)28-26(36-21-24-14-8-4-9-15-24)18-19-27(35)34(28)20-23-12-6-3-7-13-23/h3-17,26,28-32H,18-22H2,1-2H3/t26-,28-,29+,30-,31+,32+/m0/s1
InChIKeyDVGOINROMLPDHY-CAAKUEANSA-N
MW543.66 g/mol
LogP5.22
Rot. Bonds9

About (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one

(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one (PubChem CID 24795632) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one
PubChem CID24795632
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3[C@@H](OCc4ccccc4)CCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C33H37NO6/c1-33(2)39-31-30(37-22-25-16-10-5-11-17-25)29(38-32(31)40-33)28-26(36-21-24-14-8-4-9-15-24)18-19-27(35)34(28)20-23-12-6-3-7-13-23/h3-17,26,28-32H,18-22H2,1-2H3/t26-,28-,29+,30-,31+,32+/m0/s1
InChIKeyDVGOINROMLPDHY-CAAKUEANSA-N
XLogP5.22
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one?
The IUPAC name of (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one (CID 24795632) is (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one.
What is the SMILES notation for (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one?
The canonical SMILES for (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one is CC1(C)O[C@H]2O[C@H]([C@@H]3[C@@H](OCc4ccccc4)CCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one?
The InChIKey is DVGOINROMLPDHY-CAAKUEANSA-N. The full InChI is InChI=1S/C33H37NO6/c1-33(2)39-31-30(37-22-25-16-10-5-11-17-25)29(38-32(31)40-33)28-26(36-21-24-14-8-4-9-15-24)18-19-27(35)34(28)20-23-12-6-3-7-13-23/h3-17,26,28-32H,18-22H2,1-2H3/t26-,28-,29+,30-,31+,32+/m0/s1.
What are the key properties of (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one?
(5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one has a molecular weight of 543.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzyl-5-phenylmethoxypiperidin-2-one is sourced from PubChem (CID 24795632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).