2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol

C26H53NO7 — CID 143918668

IUPAC2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol
SMILESC=C1CC(C(O)C(=O)NC(C)C(CC)CO)OC(C)C1C.CC(O)CC(O)CO.CCCCC
InChIInChI=1S/C16H29NO4.C5H12O3.C5H12/c1-6-13(8-18)11(4)17-16(20)15(19)14-7-9(2)10(3)12(5)21-14;1-4(7)2-5(8)3-6;1-3-5-4-2/h10-15,18-19H,2,6-8H2,1,3-5H3,(H,17,20);4-8H,2-3H2,1H3;3-5H2,1-2H3
InChIKeyDGICXAAYKOBEMR-UHFFFAOYSA-N
MW491.71 g/mol
LogP2.55
Rot. Bonds11

About 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol

2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol (PubChem CID 143918668) has the molecular formula C26H53NO7 and a molecular weight of 491.71 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol
PubChem CID143918668
Molecular FormulaC26H53NO7
Molecular Weight491.71 g/mol
Exact Mass491.38
IUPAC Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol
SMILESC=C1CC(C(O)C(=O)NC(C)C(CC)CO)OC(C)C1C.CC(O)CC(O)CO.CCCCC
InChIInChI=1S/C16H29NO4.C5H12O3.C5H12/c1-6-13(8-18)11(4)17-16(20)15(19)14-7-9(2)10(3)12(5)21-14;1-4(7)2-5(8)3-6;1-3-5-4-2/h10-15,18-19H,2,6-8H2,1,3-5H3,(H,17,20);4-8H,2-3H2,1H3;3-5H2,1-2H3
InChIKeyDGICXAAYKOBEMR-UHFFFAOYSA-N
XLogP2.55
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Mycalamide C
CID 10002037
Pseudopederin
CID 76959410
N-[(6R)-4,4-difluoro-6,9-dihydroxy-1,8-dimethoxy-5,5-dimethylnonyl]-2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
CID 143918596
(2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
CID 143918712
(2S)-N-[1-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4,4-difluoro-5,5-dimethyloxan-2-yl]ethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 143918721
N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-(2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 12314693
(2S)-N-[[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 21603507
(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 44595196
N-(4-decoxy-6-ethyl-5-hydroxy-2-methyloxan-3-yl)-3-methylidenetetradecanamide
CID 58675457
(2S)-2-hydroxy-N-[(4R,6R)-4-hydroxy-6,9-dimethoxy-5,5-dimethylnonyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 89043078
(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 89102258
(2S,3S)-2-hydroxy-N-[(R)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
CID 118547475

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol?
The IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol (CID 143918668) is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol.
What is the SMILES notation for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol?
The canonical SMILES for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol is C=C1CC(C(O)C(=O)NC(C)C(CC)CO)OC(C)C1C.CC(O)CC(O)CO.CCCCC.
What is the InChIKey of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol?
The InChIKey is DGICXAAYKOBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C5H12O3.C5H12/c1-6-13(8-18)11(4)17-16(20)15(19)14-7-9(2)10(3)12(5)21-14;1-4(7)2-5(8)3-6;1-3-5-4-2/h10-15,18-19H,2,6-8H2,1,3-5H3,(H,17,20);4-8H,2-3H2,1H3;3-5H2,1-2H3.
What are the key properties of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol?
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol has a molecular weight of 491.71 g/mol, XLogP of 2.55, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)-2-hydroxy-N-[3-(hydroxymethyl)pentan-2-yl]acetamide;pentane;pentane-1,2,4-triol is sourced from PubChem (CID 143918668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).