(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine

C27H27NO5 — CID 101036059

IUPAC(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
SMILESCC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O/C(=N/O)[C@@H]2O1
InChIInChI=1S/C27H27NO5/c1-26(2)32-23-22(31-25(28-29)24(23)33-26)18-30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24,29H,18H2,1-2H3/b28-25+/t22-,23-,24-/m1/s1
InChIKeyCZYPEFWSXLXTQG-WUMGJGACSA-N
MW445.52 g/mol
LogP4.70
Rot. Bonds6

About (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine

(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine (PubChem CID 101036059) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
PubChem CID101036059
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
SMILESCC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O/C(=N/O)[C@@H]2O1
InChIInChI=1S/C27H27NO5/c1-26(2)32-23-22(31-25(28-29)24(23)33-26)18-30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24,29H,18H2,1-2H3/b28-25+/t22-,23-,24-/m1/s1
InChIKeyCZYPEFWSXLXTQG-WUMGJGACSA-N
XLogP4.70
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-O-Trityl-2,3-O-isopropylidene-D-ribofuranose
CID 10526729
(3aS,4S,6aR)-2,2-dimethyl-6-((trityloxy)methyl)-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10884464
(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10928829
2,2-Dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14309880
(3aR*,4S*)-4-((trityloxy)methyl)-3,3a,4,6-tetrahydrofuro[3,4-c]isoxazole
CID 57827729
2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 68994793
(3aS,4S,6R,6aS)-4-[fluoro(methoxy)methyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 21595950
(3aR,4R,6R,6aR)-4-[fluoro(methoxy)methyl]-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 21595951
(3aS,5R,6R,6aR)-6-fluoro-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 158314351
2,2-Dimethyl-6-(trityloxy-methyl)-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 618208
1,2-O-(1-Methylethylidene)-5-O-(triphenylmethyl)-alpha-D-xylofuranose
CID 10906161
2-[(3aR,4R,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetonitrile
CID 10939401

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine (CID 101036059) is (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine is CC1(C)O[C@@H]2[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O/C(=N/O)[C@@H]2O1.
What is the InChIKey of (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine?
The InChIKey is CZYPEFWSXLXTQG-WUMGJGACSA-N. The full InChI is InChI=1S/C27H27NO5/c1-26(2)32-23-22(31-25(28-29)24(23)33-26)18-30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-24,29H,18H2,1-2H3/b28-25+/t22-,23-,24-/m1/s1.
What are the key properties of (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine?
(NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine has a molecular weight of 445.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine is sourced from PubChem (CID 101036059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).