[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone

C20H23NO6 — CID 162402981

IUPAC[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)N3OC4C=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H23NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-9,13-17,19H,10-11H2,1-2H3/t13?,14?,15-,16-,17+,19+/m0/s1
InChIKeyFHFMZQRODFXHBR-KNAOHXEWSA-N
MW373.41 g/mol
LogP1.92
Rot. Bonds4

About [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone

[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone (PubChem CID 162402981) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
PubChem CID162402981
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
SMILESCC1(C)O[C@H]2O[C@H](C(=O)N3OC4C=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H23NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-9,13-17,19H,10-11H2,1-2H3/t13?,14?,15-,16-,17+,19+/m0/s1
InChIKeyFHFMZQRODFXHBR-KNAOHXEWSA-N
XLogP1.92
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone with MolForge

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Related Compounds

methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429
CID 162402982
CID 162402982
CID 162402983
CID 162402983
CID 162402984
CID 162402984
benzyl (2S,4S)-4-[[1-[(3aS,4S,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]piperidin-4-yl]methyl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 176126627
(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
CID 10570463
(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 10715706
(2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-1-pyrrolidin-1-ylpent-4-en-1-one
CID 10832316
(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
CID 11244026
benzyl (2S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carbonyl]pyrrolidine-2-carboxylate
CID 23583590
(1R,2R,6R,9R)-4,9-diphenyl-3,5,10-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 44234622

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone?
The IUPAC name of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone (CID 162402981) is [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone.
What is the SMILES notation for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone?
The canonical SMILES for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone is CC1(C)O[C@H]2O[C@H](C(=O)N3OC4C=CC3C4)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone?
The InChIKey is FHFMZQRODFXHBR-KNAOHXEWSA-N. The full InChI is InChI=1S/C20H23NO6/c1-20(2)25-17-15(23-11-12-6-4-3-5-7-12)16(24-19(17)26-20)18(22)21-13-8-9-14(10-13)27-21/h3-9,13-17,19H,10-11H2,1-2H3/t13?,14?,15-,16-,17+,19+/m0/s1.
What are the key properties of [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone?
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone has a molecular weight of 373.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone is sourced from PubChem (CID 162402981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).