(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one

C29H33NO7 — CID 27566603

IUPAC(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](N3C(=O)[C@H](Oc4ccccc4)[C@@H]3/C=C/c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H33NO7/c1-28(2)32-17-21(35-28)24-22(25-27(34-24)37-29(3,4)36-25)30-20(16-15-18-11-7-5-8-12-18)23(26(30)31)33-19-13-9-6-10-14-19/h5-16,20-25,27H,17H2,1-4H3/b16-15+/t20-,21+,22-,23+,24-,25+,27+/m0/s1
InChIKeySIJCESLFPDXFCO-OSKJMOAASA-N
MW507.58 g/mol
LogP3.75
Rot. Bonds6

About (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one

(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 27566603) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID27566603
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](N3C(=O)[C@H](Oc4ccccc4)[C@@H]3/C=C/c3ccccc3)[C@H]2O1
InChIInChI=1S/C29H33NO7/c1-28(2)32-17-21(35-28)24-22(25-27(34-24)37-29(3,4)36-25)30-20(16-15-18-11-7-5-8-12-18)23(26(30)31)33-19-13-9-6-10-14-19/h5-16,20-25,27H,17H2,1-4H3/b16-15+/t20-,21+,22-,23+,24-,25+,27+/m0/s1
InChIKeySIJCESLFPDXFCO-OSKJMOAASA-N
XLogP3.75
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-(2-phenylethenyl)azetidin-2-one
CID 71966371
(3S,4R)-1-[(R)-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3-methoxy-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 10951595
N'-[2-[[(3aR,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetyl]-3-phenylprop-2-enehydrazide
CID 163161929
(E)-N'-[2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetyl]-3-phenylprop-2-enehydrazide
CID 51722239
(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
[3,4,5-triacetyloxy-6-[2-oxo-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-1-yl]oxan-2-yl]methyl acetate
CID 5467365
2-[[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]isoindole-1,3-dione
CID 44604713
2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one
CID 101214030
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione
CID 18805093
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-1,3-benzothiazole
CID 71559484
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 27566603) is (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one is CC1(C)O[C@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](N3C(=O)[C@H](Oc4ccccc4)[C@@H]3/C=C/c3ccccc3)[C@H]2O1.
What is the InChIKey of (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is SIJCESLFPDXFCO-OSKJMOAASA-N. The full InChI is InChI=1S/C29H33NO7/c1-28(2)32-17-21(35-28)24-22(25-27(34-24)37-29(3,4)36-25)30-20(16-15-18-11-7-5-8-12-18)23(26(30)31)33-19-13-9-6-10-14-19/h5-16,20-25,27H,17H2,1-4H3/b16-15+/t20-,21+,22-,23+,24-,25+,27+/m0/s1.
What are the key properties of (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 507.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-phenoxy-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 27566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).