(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one

C21H27NO7 — CID 10046868

IUPAC(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](O[C@@H]3C=C[C@H](O)[C@@H](CO)O3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C21H27NO7/c1-21(2)26-12-16(29-21)18-19(28-17-9-8-14(24)15(11-23)27-17)20(25)22(18)10-13-6-4-3-5-7-13/h3-9,14-19,23-24H,10-12H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyQEPMSBKXKFBUDE-QZIZDEJHSA-N
MW405.45 g/mol
LogP0.57
Rot. Bonds6

About (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one

(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one (PubChem CID 10046868) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
PubChem CID10046868
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
SMILESCC1(C)OC[C@H]([C@H]2[C@@H](O[C@@H]3C=C[C@H](O)[C@@H](CO)O3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C21H27NO7/c1-21(2)26-12-16(29-21)18-19(28-17-9-8-14(24)15(11-23)27-17)20(25)22(18)10-13-6-4-3-5-7-13/h3-9,14-19,23-24H,10-12H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1
InChIKeyQEPMSBKXKFBUDE-QZIZDEJHSA-N
XLogP0.57
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one (CID 10046868) is (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one is CC1(C)OC[C@H]([C@H]2[C@@H](O[C@@H]3C=C[C@H](O)[C@@H](CO)O3)C(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one?
The InChIKey is QEPMSBKXKFBUDE-QZIZDEJHSA-N. The full InChI is InChI=1S/C21H27NO7/c1-21(2)26-12-16(29-21)18-19(28-17-9-8-14(24)15(11-23)27-17)20(25)22(18)10-13-6-4-3-5-7-13/h3-9,14-19,23-24H,10-12H2,1-2H3/t14-,15+,16+,17+,18-,19+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one?
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one has a molecular weight of 405.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one is sourced from PubChem (CID 10046868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).