(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C26H33NO5 — CID 134836476

IUPAC(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCOC(OCC)[C@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C26H33NO5/c1-3-30-26(31-4-2)24-21-15-23(32-17-20-13-9-6-10-14-20)22(27(21)25(24)28)18-29-16-19-11-7-5-8-12-19/h5-14,21-24,26H,3-4,15-18H2,1-2H3/t21-,22+,23+,24-/m1/s1
InChIKeyVHYCWRCOCRGUMO-NAVOZUGXSA-N
MW439.55 g/mol
LogP3.79
Rot. Bonds12

About (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836476) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID134836476
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCCOC(OCC)[C@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C26H33NO5/c1-3-30-26(31-4-2)24-21-15-23(32-17-20-13-9-6-10-14-20)22(27(21)25(24)28)18-29-16-19-11-7-5-8-12-19/h5-14,21-24,26H,3-4,15-18H2,1-2H3/t21-,22+,23+,24-/m1/s1
InChIKeyVHYCWRCOCRGUMO-NAVOZUGXSA-N
XLogP3.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
(2S,3S,5R,6R)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836475
(4S)-4-benzyl-3-[(2S)-2-[(4S,5S,6R)-6-[[(2R,4R,6S)-4-methoxy-6-methyloxan-2-yl]methyl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10626519
(2S,3S,4S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499559
(2S,3S,4S,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 132499561
(2S,3S,4S,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836472
(2S,3R,4R,5R,6S)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836473
(2S,3R,4R,5S,6R)-6-(diethoxymethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836474
(2R,3R,4R,5R,6S)-3,4-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836477
(2S,3S,5R,6R)-3-phenylmethoxy-2,6-bis(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836527
(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836528

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836476) is (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CCOC(OCC)[C@H]1C(=O)N2[C@@H]1C[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.
What is the InChIKey of (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is VHYCWRCOCRGUMO-NAVOZUGXSA-N. The full InChI is InChI=1S/C26H33NO5/c1-3-30-26(31-4-2)24-21-15-23(32-17-20-13-9-6-10-14-20)22(27(21)25(24)28)18-29-16-19-11-7-5-8-12-19/h5-14,21-24,26H,3-4,15-18H2,1-2H3/t21-,22+,23+,24-/m1/s1.
What are the key properties of (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 439.55 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-6-(diethoxymethyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).