[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate

C25H29NO6 — CID 134845131

IUPAC[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
SMILESCC(=O)OC1O[C@@]2(CN(Cc3ccccc3)[C@H]2C)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H29NO6/c1-17-25(16-26(17)14-20-10-6-4-7-11-20)23(29-15-21-12-8-5-9-13-21)22(30-18(2)27)24(32-25)31-19(3)28/h4-13,17,22-24H,14-16H2,1-3H3/t17-,22+,23+,24?,25+/m0/s1
InChIKeyRLYDSKHWHQOIOK-NSTKBFQMSA-N
MW439.51 g/mol
LogP3.07
Rot. Bonds7

About [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate

[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate (PubChem CID 134845131) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
PubChem CID134845131
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
SMILESCC(=O)OC1O[C@@]2(CN(Cc3ccccc3)[C@H]2C)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H29NO6/c1-17-25(16-26(17)14-20-10-6-4-7-11-20)23(29-15-21-12-8-5-9-13-21)22(30-18(2)27)24(32-25)31-19(3)28/h4-13,17,22-24H,14-16H2,1-3H3/t17-,22+,23+,24?,25+/m0/s1
InChIKeyRLYDSKHWHQOIOK-NSTKBFQMSA-N
XLogP3.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3aR,6R,6aR)-1'-benzyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 102183814
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
(5s,6r,8r,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734273
(5s,6r,8s,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734288
(2'S,3aR,5R,6R,6aR)-1'-benzyl-2,2,2'-trimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-azetidine]
CID 134845130
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
[1-Benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013775
[(2R,3R,4S)-1-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013961
[(2R,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013962
[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135039715
[(2R,3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135039716
ethyl 3-[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylaziridin-2-yl]prop-2-enoate
CID 138966011

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate?
The IUPAC name of [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate (CID 134845131) is [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate.
What is the SMILES notation for [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate?
The canonical SMILES for [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate is CC(=O)OC1O[C@@]2(CN(Cc3ccccc3)[C@H]2C)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate?
The InChIKey is RLYDSKHWHQOIOK-NSTKBFQMSA-N. The full InChI is InChI=1S/C25H29NO6/c1-17-25(16-26(17)14-20-10-6-4-7-11-20)23(29-15-21-12-8-5-9-13-21)22(30-18(2)27)24(32-25)31-19(3)28/h4-13,17,22-24H,14-16H2,1-3H3/t17-,22+,23+,24?,25+/m0/s1.
What are the key properties of [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate?
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate has a molecular weight of 439.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate is sourced from PubChem (CID 134845131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).