(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C19H31NO4 — CID 25426811

IUPAC(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC[C@@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12-,13-,14+,15+,16-,18+,19-/m0/s1
InChIKeyNYMVCEGUDVJZHD-KWQLSQEESA-N
MW337.46 g/mol
LogP1.87
Rot. Bonds5

About (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 25426811) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID25426811
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC[C@@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12
InChIInChI=1S/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12-,13-,14+,15+,16-,18+,19-/m0/s1
InChIKeyNYMVCEGUDVJZHD-KWQLSQEESA-N
XLogP1.87
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Related Compounds

(1R,3S,4R,5S,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 11874825
5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4967051
5-[(3-hydroxypropylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4252447
5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4966738
(1S,3S,4S,5R,8R,10S,14R)-10,14-dimethyl-5-[(pyridin-4-ylmethylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163071990
(1S,3S,4R,5R,8R,10R,14S)-5-[(4-ethylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 124867707
(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7095034
(1S,3R,4R,5S,8R,10R,14S)-5-[[2-(4-fluorophenyl)ethylamino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 11876813
(1S,3R,4R,5R,8R,10R,14S)-5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7077278
(1R,3S,4R,5R,8R,10R,14S)-5-[[2,2-dimethoxyethyl(methyl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7078317
(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 11873705
(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6575470

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 25426811) is (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC[C@@H](CO)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12.
What is the InChIKey of (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is NYMVCEGUDVJZHD-KWQLSQEESA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-12(10-21)20-9-13-15-14(23-17(13)22)8-18(3)7-5-6-11(2)19(18)16(15)24-19/h11-16,20-21H,4-10H2,1-3H3/t11-,12-,13-,14+,15+,16-,18+,19-/m0/s1.
What are the key properties of (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 337.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,8R,10R,14S)-5-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 25426811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).