(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one

C28H33NO7 — CID 56838994

IUPAC(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@@H]1O[C@H]([C@@H]2C(=O)N3C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]23)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H33NO7/c1-28(2)35-24-23(34-27(31-3)25(24)36-28)20-21-22(33-16-18-12-8-5-9-13-18)19(14-29(21)26(20)30)32-15-17-10-6-4-7-11-17/h4-13,19-25,27H,14-16H2,1-3H3/t19-,20+,21-,22+,23+,24-,25-,27+/m0/s1
InChIKeyLYUVFLBEPNREFJ-ZWSXUCFBSA-N
MW495.57 g/mol
LogP2.89
Rot. Bonds8

About (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one

(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 56838994) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID56838994
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@@H]1O[C@H]([C@@H]2C(=O)N3C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]23)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H33NO7/c1-28(2)35-24-23(34-27(31-3)25(24)36-28)20-21-22(33-16-18-12-8-5-9-13-18)19(14-29(21)26(20)30)32-15-17-10-6-4-7-11-17/h4-13,19-25,27H,14-16H2,1-3H3/t19-,20+,21-,22+,23+,24-,25-,27+/m0/s1
InChIKeyLYUVFLBEPNREFJ-ZWSXUCFBSA-N
XLogP2.89
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

(3S,4S)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-hydroxyazetidin-2-one
CID 10712765
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(3aR,4S,7R,7aS)-4-(iodomethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 122233267
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(3R,5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-hydroxypyrrolidin-2-one
CID 102355012
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(1S,2S,3R,8S,9R,13R)-7-benzyl-11,11-dimethyl-3-phenylmethoxy-10,12,14-trioxa-5-azatetracyclo[6.6.0.02,5.09,13]tetradecan-4-one
CID 101368662
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
CID 102411399
[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] (3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 177467482
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one (CID 56838994) is (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one is CO[C@@H]1O[C@H]([C@@H]2C(=O)N3C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]23)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is LYUVFLBEPNREFJ-ZWSXUCFBSA-N. The full InChI is InChI=1S/C28H33NO7/c1-28(2)35-24-23(34-27(31-3)25(24)36-28)20-21-22(33-16-18-12-8-5-9-13-18)19(14-29(21)26(20)30)32-15-17-10-6-4-7-11-17/h4-13,19-25,27H,14-16H2,1-3H3/t19-,20+,21-,22+,23+,24-,25-,27+/m0/s1.
What are the key properties of (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one?
(3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 495.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-6-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3,4-bis(phenylmethoxy)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 56838994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).