(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-benzylpiperidin-2-one

C26H31NO5 — CID 24795770

IUPAC(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-benzylpiperidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CCCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO5/c1-26(2)31-24-23(29-17-19-12-7-4-8-13-19)22(30-25(24)32-26)20-14-9-15-21(28)27(20)16-18-10-5-3-6-11-18/h3-8,10-13,20,22-25H,9,14-17H2,1-2H3/t20-,22+,23-,24+,25+/m0/s1
InChIKeyREHPUILGKYDJAG-ULUWBBDRSA-N
MW437.54 g/mol
LogP4.03
Rot. Bonds6

About (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-benzylpiperidin-2-one

(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-benzylpiperidin-2-one (PubChem CID 24795770) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (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-benzylpiperidin-2-one.

Molecular Properties

Compound Name(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-benzylpiperidin-2-one
PubChem CID24795770
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(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-benzylpiperidin-2-one
SMILESCC1(C)O[C@H]2O[C@H]([C@@H]3CCCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO5/c1-26(2)31-24-23(29-17-19-12-7-4-8-13-19)22(30-25(24)32-26)20-14-9-15-21(28)27(20)16-18-10-5-3-6-11-18/h3-8,10-13,20,22-25H,9,14-17H2,1-2H3/t20-,22+,23-,24+,25+/m0/s1
InChIKeyREHPUILGKYDJAG-ULUWBBDRSA-N
XLogP4.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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-benzylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-benzylpiperidin-2-one?
The IUPAC name of (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-benzylpiperidin-2-one (CID 24795770) is (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-benzylpiperidin-2-one.
What is the SMILES notation for (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-benzylpiperidin-2-one?
The canonical SMILES for (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-benzylpiperidin-2-one is CC1(C)O[C@H]2O[C@H]([C@@H]3CCCC(=O)N3Cc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (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-benzylpiperidin-2-one?
The InChIKey is REHPUILGKYDJAG-ULUWBBDRSA-N. The full InChI is InChI=1S/C26H31NO5/c1-26(2)31-24-23(29-17-19-12-7-4-8-13-19)22(30-25(24)32-26)20-14-9-15-21(28)27(20)16-18-10-5-3-6-11-18/h3-8,10-13,20,22-25H,9,14-17H2,1-2H3/t20-,22+,23-,24+,25+/m0/s1.
What are the key properties of (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-benzylpiperidin-2-one?
(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-benzylpiperidin-2-one has a molecular weight of 437.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-benzylpiperidin-2-one is sourced from PubChem (CID 24795770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).