N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine

C27H31NO6 — CID 134884114

IUPACN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(N(O)C(C#Cc3ccccc3)c3ccccc3)[C@H]2O1
InChIInChI=1S/C27H31NO6/c1-26(2)30-17-21(32-26)22-23-24(34-27(3,4)33-23)25(31-22)28(29)20(19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-14,20-25,29H,17H2,1-4H3/t20?,21-,22-,23+,24+,25?/m1/s1
InChIKeyYCBDGHLAFFMCLD-ZOHXDLJVSA-N
MW465.55 g/mol
LogP3.87
Rot. Bonds4

About N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine

N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine (PubChem CID 134884114) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine.

Molecular Properties

Compound NameN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine
PubChem CID134884114
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC NameN-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(N(O)C(C#Cc3ccccc3)c3ccccc3)[C@H]2O1
InChIInChI=1S/C27H31NO6/c1-26(2)30-17-21(32-26)22-23-24(34-27(3,4)33-23)25(31-22)28(29)20(19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-14,20-25,29H,17H2,1-4H3/t20?,21-,22-,23+,24+,25?/m1/s1
InChIKeyYCBDGHLAFFMCLD-ZOHXDLJVSA-N
XLogP3.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine with MolForge

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Related Compounds

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(3R,5S)-2-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(iodomethyl)-3-phenyl-1,2-oxazolidine
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CID 10861032
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(3R,3aR,6aS)-2-benzyl-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 15297831
(2R,4S,6S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454934
(2S,4R,6R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
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N-[(3aS,4S,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylhydroxylamine
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N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1-phenyl-3-trimethylsilylprop-2-ynyl)hydroxylamine
CID 134883828

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine?
The IUPAC name of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine (CID 134884114) is N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine.
What is the SMILES notation for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine?
The canonical SMILES for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OC(N(O)C(C#Cc3ccccc3)c3ccccc3)[C@H]2O1.
What is the InChIKey of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine?
The InChIKey is YCBDGHLAFFMCLD-ZOHXDLJVSA-N. The full InChI is InChI=1S/C27H31NO6/c1-26(2)30-17-21(32-26)22-23-24(34-27(3,4)33-23)25(31-22)28(29)20(19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-14,20-25,29H,17H2,1-4H3/t20?,21-,22-,23+,24+,25?/m1/s1.
What are the key properties of N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine?
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine has a molecular weight of 465.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(1,3-diphenylprop-2-ynyl)hydroxylamine is sourced from PubChem (CID 134884114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).