(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one

C28H33NO7 — CID 139055467

IUPAC(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23OC(=O)[C@H]3N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C28H33NO7/c1-26(2)31-17-20(33-26)22-28(23-25(32-22)36-27(3,4)34-23)21(24(30)35-28)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-23,25H,15-17H2,1-4H3/t20-,21-,22-,23+,25-,28-/m1/s1
InChIKeyAJIPHDAECYLCLU-QUCBLMSRSA-N
MW495.57 g/mol
LogP3.38
Rot. Bonds6

About (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one

(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one (PubChem CID 139055467) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one.

Molecular Properties

Compound Name(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one
PubChem CID139055467
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23OC(=O)[C@H]3N(Cc2ccccc2)Cc2ccccc2)O1
InChIInChI=1S/C28H33NO7/c1-26(2)31-17-20(33-26)22-28(23-25(32-22)36-27(3,4)34-23)21(24(30)35-28)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-23,25H,15-17H2,1-4H3/t20-,21-,22-,23+,25-,28-/m1/s1
InChIKeyAJIPHDAECYLCLU-QUCBLMSRSA-N
XLogP3.38
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(2S)-2-(dibenzylamino)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10503210
L-2-(1,2:5,6-di-O-isopropylidene-alpha-D-allofuranos-3-yl) dibenzyl-tert-butyle glycinate
CID 10951929
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
Idoazeridine
CID 11503381
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
ethyl (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-benzylaziridine-2-carboxylate
CID 134884073
ethyl (3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 134918657
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735

Frequently Asked Questions

What is the IUPAC name of (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one?
The IUPAC name of (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one (CID 139055467) is (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one.
What is the SMILES notation for (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one?
The canonical SMILES for (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@]23OC(=O)[C@H]3N(Cc2ccccc2)Cc2ccccc2)O1.
What is the InChIKey of (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one?
The InChIKey is AJIPHDAECYLCLU-QUCBLMSRSA-N. The full InChI is InChI=1S/C28H33NO7/c1-26(2)31-17-20(33-26)22-28(23-25(32-22)36-27(3,4)34-23)21(24(30)35-28)29(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19/h5-14,20-23,25H,15-17H2,1-4H3/t20-,21-,22-,23+,25-,28-/m1/s1.
What are the key properties of (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one?
(3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one has a molecular weight of 495.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3aR,5R,6R,6aR)-3'-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,4'-oxetane]-2'-one is sourced from PubChem (CID 139055467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).