(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]

C26H31NO6 — CID 139090986

IUPAC(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
SMILESCC1(C)O[C@H]2O[C@@]3(COC[C@@H]4C[C@H]3N(Cc3ccccc3)O4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO6/c1-25(2)30-22-23(29-15-19-11-7-4-8-12-19)26(32-24(22)31-25)17-28-16-20-13-21(26)27(33-20)14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-,26+/m0/s1
InChIKeyXBYLVUMRVHQPKC-JRGUPUORSA-N
MW453.54 g/mol
LogP3.42
Rot. Bonds5

About (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]

(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] (PubChem CID 139090986) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole].

Molecular Properties

Compound Name(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
PubChem CID139090986
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
SMILESCC1(C)O[C@H]2O[C@@]3(COC[C@@H]4C[C@H]3N(Cc3ccccc3)O4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H31NO6/c1-25(2)30-22-23(29-15-19-11-7-4-8-12-19)26(32-24(22)31-25)17-28-16-20-13-21(26)27(33-20)14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-,26+/m0/s1
InChIKeyXBYLVUMRVHQPKC-JRGUPUORSA-N
XLogP3.42
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] with MolForge

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Related Compounds

[(1R,2'R,3'R,4'R,5S,6S)-7-benzyl-2'-(2,4-dioxopyrimidin-1-yl)-4'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-oxolane]-3'-yl] acetate
CID 23582918
(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol
CID 164935094
(2'R,3aR,5S,6aS)-2'-ethyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane];(2'R,3aR,5S,6aS)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-ol;methane
CID 167544621
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
(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
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394

Frequently Asked Questions

What is the IUPAC name of (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]?
The IUPAC name of (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] (CID 139090986) is (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole].
What is the SMILES notation for (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]?
The canonical SMILES for (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] is CC1(C)O[C@H]2O[C@@]3(COC[C@@H]4C[C@H]3N(Cc3ccccc3)O4)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]?
The InChIKey is XBYLVUMRVHQPKC-JRGUPUORSA-N. The full InChI is InChI=1S/C26H31NO6/c1-25(2)30-22-23(29-15-19-11-7-4-8-12-19)26(32-24(22)31-25)17-28-16-20-13-21(26)27(33-20)14-18-9-5-3-6-10-18/h3-12,20-24H,13-17H2,1-2H3/t20-,21+,22+,23+,24-,26+/m0/s1.
What are the key properties of (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]?
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] has a molecular weight of 453.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole] is sourced from PubChem (CID 139090986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).