(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one

C31H45NO5S2 — CID 10438099

IUPAC(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCC1(CC)C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1
InChIInChI=1S/C31H45NO5S2/c1-8-31(9-2)26(20(3)18-21-14-11-10-12-15-21)32(28(31)33)23(27-38-16-13-17-39-27)25-24(36-30(6,7)37-25)22-19-34-29(4,5)35-22/h10-12,14-15,18,22-27H,8-9,13,16-17,19H2,1-7H3/b20-18+/t22?,23-,24?,25?,26-/m1/s1
InChIKeyUVTJCKIKCRKKGJ-IGCLRRSPSA-N
MW575.84 g/mol
LogP6.34
Rot. Bonds8

About (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one

(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one (PubChem CID 10438099) has the molecular formula C31H45NO5S2 and a molecular weight of 575.84 g/mol. Its IUPAC name is (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
PubChem CID10438099
Molecular FormulaC31H45NO5S2
Molecular Weight575.84 g/mol
Exact Mass575.27
IUPAC Name(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
SMILESCCC1(CC)C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1
InChIInChI=1S/C31H45NO5S2/c1-8-31(9-2)26(20(3)18-21-14-11-10-12-15-21)32(28(31)33)23(27-38-16-13-17-39-27)25-24(36-30(6,7)37-25)22-19-34-29(4,5)35-22/h10-12,14-15,18,22-27H,8-9,13,16-17,19H2,1-7H3/b20-18+/t22?,23-,24?,25?,26-/m1/s1
InChIKeyUVTJCKIKCRKKGJ-IGCLRRSPSA-N
XLogP6.34
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The IUPAC name of (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one (CID 10438099) is (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one.
What is the SMILES notation for (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The canonical SMILES for (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one is CCC1(CC)C(=O)N([C@@H](C2SCCCS2)C2OC(C)(C)OC2C2COC(C)(C)O2)[C@@H]1/C(C)=C/c1ccccc1.
What is the InChIKey of (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
The InChIKey is UVTJCKIKCRKKGJ-IGCLRRSPSA-N. The full InChI is InChI=1S/C31H45NO5S2/c1-8-31(9-2)26(20(3)18-21-14-11-10-12-15-21)32(28(31)33)23(27-38-16-13-17-39-27)25-24(36-30(6,7)37-25)22-19-34-29(4,5)35-22/h10-12,14-15,18,22-27H,8-9,13,16-17,19H2,1-7H3/b20-18+/t22?,23-,24?,25?,26-/m1/s1.
What are the key properties of (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one?
(4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one has a molecular weight of 575.84 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(R)-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methyl]-3,3-diethyl-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one is sourced from PubChem (CID 10438099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).