(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

C27H37NO6S2 — CID 10951595

IUPAC(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
SMILESCO[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2COC(C)(C)O2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H37NO6S2/c1-26(2)31-16-19(32-26)22-23(34-27(3,4)33-22)20(25-35-14-9-15-36-25)28-18(21(30-5)24(28)29)13-12-17-10-7-6-8-11-17/h6-8,10-13,18-23,25H,9,14-16H2,1-5H3/b13-12+/t18-,19+,20-,21+,22+,23+/m1/s1
InChIKeyLTAXSVOOLNJEMR-DMFHJASESA-N
MW535.73 g/mol
LogP4.16
Rot. Bonds7

About (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

(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 (PubChem CID 10951595) has the molecular formula C27H37NO6S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10951595
Molecular FormulaC27H37NO6S2
Molecular Weight535.73 g/mol
Exact Mass535.21
IUPAC Name(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
SMILESCO[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2COC(C)(C)O2)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H37NO6S2/c1-26(2)31-16-19(32-26)22-23(34-27(3,4)33-22)20(25-35-14-9-15-36-25)28-18(21(30-5)24(28)29)13-12-17-10-7-6-8-11-17/h6-8,10-13,18-23,25H,9,14-16H2,1-5H3/b13-12+/t18-,19+,20-,21+,22+,23+/m1/s1
InChIKeyLTAXSVOOLNJEMR-DMFHJASESA-N
XLogP4.16
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl] acetate
CID 134916300
tert-butyl-[(S)-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(3-methyl-1,3-thiazolidin-2-yl)methoxy]-diphenylsilane
CID 10555101
(4R,5S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 10025155
N-[(R)-(2-deuterio-1,3-dithian-2-yl)-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
CID 134972675
(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
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,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
CID 10074545
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-ethenylphenyl)methanol
CID 100946832
N-benzyl-N-[(1S,2R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-yl]acetamide
CID 102374464
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C(=O)N([C@@H](C2SCCCS2)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2COC(C)(C)O2)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (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?
The InChIKey is LTAXSVOOLNJEMR-DMFHJASESA-N. The full InChI is InChI=1S/C27H37NO6S2/c1-26(2)31-16-19(32-26)22-23(34-27(3,4)33-22)20(25-35-14-9-15-36-25)28-18(21(30-5)24(28)29)13-12-17-10-7-6-8-11-17/h6-8,10-13,18-23,25H,9,14-16H2,1-5H3/b13-12+/t18-,19+,20-,21+,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.73 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10951595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).