(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one

C23H25NO6 — CID 129439211

IUPAC(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one
SMILESCC1(C)O[C@@H]2O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H25NO6/c1-23(2)29-20-19(26-13-14-9-5-3-6-10-14)17(28-22(20)30-23)16-18(21(25)24-16)27-15-11-7-4-8-12-15/h3-12,16-20,22H,13H2,1-2H3,(H,24,25)/t16-,17+,18+,19-,20+,22-/m0/s1
InChIKeyKXYQLKUVJDJTRD-DAKQKNLNSA-N
MW411.45 g/mol
LogP2.39
Rot. Bonds6

About (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one

(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one (PubChem CID 129439211) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one
PubChem CID129439211
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one
SMILESCC1(C)O[C@@H]2O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C23H25NO6/c1-23(2)29-20-19(26-13-14-9-5-3-6-10-14)17(28-22(20)30-23)16-18(21(25)24-16)27-15-11-7-4-8-12-15/h3-12,16-20,22H,13H2,1-2H3,(H,24,25)/t16-,17+,18+,19-,20+,22-/m0/s1
InChIKeyKXYQLKUVJDJTRD-DAKQKNLNSA-N
XLogP2.39
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one with MolForge

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Related Compounds

(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methanol
CID 23243473
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(1,3-dioxolan-2-yl)propan-1-one
CID 11773343

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one (CID 129439211) is (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one is CC1(C)O[C@@H]2O[C@H]([C@@H]3NC(=O)[C@@H]3Oc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one?
The InChIKey is KXYQLKUVJDJTRD-DAKQKNLNSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2)29-20-19(26-13-14-9-5-3-6-10-14)17(28-22(20)30-23)16-18(21(25)24-16)27-15-11-7-4-8-12-15/h3-12,16-20,22H,13H2,1-2H3,(H,24,25)/t16-,17+,18+,19-,20+,22-/m0/s1.
What are the key properties of (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one?
(3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one has a molecular weight of 411.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3aS,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 129439211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).