(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one

C28H33NO8 — CID 57404425

IUPAC(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCC1OC[C@H]2O[C@@H](N3C(=O)[C@@H](Oc4cccc(OC)c4)[C@@H]3/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H33NO8/c1-3-8-22-34-16-21-26(37-22)23(30)24(31)28(36-21)29-20(14-13-17-9-5-4-6-10-17)25(27(29)32)35-19-12-7-11-18(15-19)33-2/h4-7,9-15,20-26,28,30-31H,3,8,16H2,1-2H3/b14-13+/t20-,21+,22?,23+,24+,25-,26+,28+/m0/s1
InChIKeyDHMILLDJQQNUGN-RQDKHHMZSA-N
MW511.57 g/mol
LogP2.36
Rot. Bonds8

About (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one

(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 57404425) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID57404425
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCC1OC[C@H]2O[C@@H](N3C(=O)[C@@H](Oc4cccc(OC)c4)[C@@H]3/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H33NO8/c1-3-8-22-34-16-21-26(37-22)23(30)24(31)28(36-21)29-20(14-13-17-9-5-4-6-10-17)25(27(29)32)35-19-12-7-11-18(15-19)33-2/h4-7,9-15,20-26,28,30-31H,3,8,16H2,1-2H3/b14-13+/t20-,21+,22?,23+,24+,25-,26+,28+/m0/s1
InChIKeyDHMILLDJQQNUGN-RQDKHHMZSA-N
XLogP2.36
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 57404425) is (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one is CCCC1OC[C@H]2O[C@@H](N3C(=O)[C@@H](Oc4cccc(OC)c4)[C@@H]3/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is DHMILLDJQQNUGN-RQDKHHMZSA-N. The full InChI is InChI=1S/C28H33NO8/c1-3-8-22-34-16-21-26(37-22)23(30)24(31)28(36-21)29-20(14-13-17-9-5-4-6-10-17)25(27(29)32)35-19-12-7-11-18(15-19)33-2/h4-7,9-15,20-26,28,30-31H,3,8,16H2,1-2H3/b14-13+/t20-,21+,22?,23+,24+,25-,26+,28+/m0/s1.
What are the key properties of (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one?
(3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 511.57 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-(3-methoxyphenoxy)-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 57404425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).