N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide

C20H37NO5 — CID 143946979

IUPACN-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide
SMILESC=C(C)CCC(O)C(=O)NC(OC)C1CC(O)C(C)(C)C(CCCC)O1
InChIInChI=1S/C20H37NO5/c1-7-8-9-17-20(4,5)16(23)12-15(26-17)19(25-6)21-18(24)14(22)11-10-13(2)3/h14-17,19,22-23H,2,7-12H2,1,3-6H3,(H,21,24)
InChIKeyZTZTUYWJEFUOQS-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.53
Rot. Bonds10

About N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide

N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide (PubChem CID 143946979) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide.

Molecular Properties

Compound NameN-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide
PubChem CID143946979
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC NameN-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide
SMILESC=C(C)CCC(O)C(=O)NC(OC)C1CC(O)C(C)(C)C(CCCC)O1
InChIInChI=1S/C20H37NO5/c1-7-8-9-17-20(4,5)16(23)12-15(26-17)19(25-6)21-18(24)14(22)11-10-13(2)3/h14-17,19,22-23H,2,7-12H2,1,3-6H3,(H,21,24)
InChIKeyZTZTUYWJEFUOQS-UHFFFAOYSA-N
XLogP2.53
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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,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
N-[[6-(2-ethylbutyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5,5-dimethylhexanamide
CID 90729627
(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
(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
CID 118547478
(2S,3S)-2-hydroxy-N-[(R)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
CID 118550437
(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
CID 118550439
N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 142428417
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-(5-ethyl-6-hydroxy-1,8,9-trimethoxynonyl)-2-hydroxyacetamide;ethane
CID 143918587
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

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide?
The IUPAC name of N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide (CID 143946979) is N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide.
What is the SMILES notation for N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide?
The canonical SMILES for N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide is C=C(C)CCC(O)C(=O)NC(OC)C1CC(O)C(C)(C)C(CCCC)O1.
What is the InChIKey of N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide?
The InChIKey is ZTZTUYWJEFUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5/c1-7-8-9-17-20(4,5)16(23)12-15(26-17)19(25-6)21-18(24)14(22)11-10-13(2)3/h14-17,19,22-23H,2,7-12H2,1,3-6H3,(H,21,24).
What are the key properties of N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide?
N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide has a molecular weight of 371.52 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide is sourced from PubChem (CID 143946979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).