N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine

C20H29NO5 — CID 135011600

IUPACN-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)OC1COCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-6-12-21-13-17-18(15-24-14-16-10-8-7-9-11-16)26-20(3,23-5)19(2,22-4)25-17/h1,7-11,17-18,21H,12-15H2,2-5H3/t17-,18?,19+,20+/m0/s1
InChIKeyAGSNXGWXZNJXCH-LTLCQPOLSA-N
MW363.45 g/mol
LogP1.94
Rot. Bonds9

About N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine

N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine (PubChem CID 135011600) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine
PubChem CID135011600
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine
SMILESC#CCNC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)OC1COCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-6-12-21-13-17-18(15-24-14-16-10-8-7-9-11-16)26-20(3,23-5)19(2,22-4)25-17/h1,7-11,17-18,21H,12-15H2,2-5H3/t17-,18?,19+,20+/m0/s1
InChIKeyAGSNXGWXZNJXCH-LTLCQPOLSA-N
XLogP1.94
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine with MolForge

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Related Compounds

2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
trimethyl-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]silane
CID 11736511
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine (CID 135011600) is N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine is C#CCNC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)OC1COCc1ccccc1.
What is the InChIKey of N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine?
The InChIKey is AGSNXGWXZNJXCH-LTLCQPOLSA-N. The full InChI is InChI=1S/C20H29NO5/c1-6-12-21-13-17-18(15-24-14-16-10-8-7-9-11-16)26-20(3,23-5)19(2,22-4)25-17/h1,7-11,17-18,21H,12-15H2,2-5H3/t17-,18?,19+,20+/m0/s1.
What are the key properties of N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine?
N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine has a molecular weight of 363.45 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 135011600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).