4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline

C19H27NO6 — CID 122198717

IUPAC4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline
SMILESCC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3ccc(N)cc3)C2O1
InChIInChI=1S/C19H27NO6/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)21-9-11-5-7-12(20)8-6-11/h5-8,13-17H,9-10,20H2,1-4H3/t13-,14-,15+,16?,17?/m1/s1
InChIKeyJDWFVDUFULIVIZ-BKYIEACKSA-N
MW365.43 g/mol
LogP2.18
Rot. Bonds4

About 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline

4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline (PubChem CID 122198717) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline.

Molecular Properties

Compound Name4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline
PubChem CID122198717
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline
SMILESCC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3ccc(N)cc3)C2O1
InChIInChI=1S/C19H27NO6/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)21-9-11-5-7-12(20)8-6-11/h5-8,13-17H,9-10,20H2,1-4H3/t13-,14-,15+,16?,17?/m1/s1
InChIKeyJDWFVDUFULIVIZ-BKYIEACKSA-N
XLogP2.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 40573965
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 3799063
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25426005
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-propoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832006
(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[4-(2-methylpropoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 124832936
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 93285419
(3aR,5R,6S,6aR)-6-[(3-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18595951
(3aR,5R,6S,6aR)-6-[[3-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-ethenylphenyl]methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 102243144
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline?
The IUPAC name of 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline (CID 122198717) is 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline.
What is the SMILES notation for 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline?
The canonical SMILES for 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline is CC1(C)OC2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OCc3ccc(N)cc3)C2O1.
What is the InChIKey of 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline?
The InChIKey is JDWFVDUFULIVIZ-BKYIEACKSA-N. The full InChI is InChI=1S/C19H27NO6/c1-18(2)22-10-13(24-18)14-15(16-17(23-14)26-19(3,4)25-16)21-9-11-5-7-12(20)8-6-11/h5-8,13-17H,9-10,20H2,1-4H3/t13-,14-,15+,16?,17?/m1/s1.
What are the key properties of 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline?
4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline has a molecular weight of 365.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline is sourced from PubChem (CID 122198717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).