N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol

C21H39NO5 — CID 142428431

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
SMILESC=C1C[C@](O)(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO
InChIInChI=1S/C18H31NO4.C3H8O/c1-12-8-18(21,23-14(3)13(12)2)9-16(20)19-10-15-6-7-17(4,5)11-22-15;1-2-3-4/h13-15,21H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3/t13?,14?,15?,18-;/m1./s1
InChIKeyCWTHRLRTQVKATB-VVQOZKOHSA-N
MW385.55 g/mol
LogP2.78
Rot. Bonds5

About N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol

N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol (PubChem CID 142428431) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
PubChem CID142428431
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
SMILESC=C1C[C@](O)(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO
InChIInChI=1S/C18H31NO4.C3H8O/c1-12-8-18(21,23-14(3)13(12)2)9-16(20)19-10-15-6-7-17(4,5)11-22-15;1-2-3-4/h13-15,21H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3/t13?,14?,15?,18-;/m1./s1
InChIKeyCWTHRLRTQVKATB-VVQOZKOHSA-N
XLogP2.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
(2S,3R)-3-hydroxy-4-(3-methoxypropanoylamino)-2-methyl-N-[3-[(2R,3S,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]butanamide
CID 101850167
(2S,3R)-3-hydroxy-2-methyl-N-[3-[(2R,3S,6S,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-4-[[2-[(2S,3S)-3-methyl-6-prop-2-enyloxan-2-yl]acetyl]amino]butanamide
CID 177658619
Pseudopederin
CID 76959410
Diaphorin
CID 132934247
(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-dimethyl-tetrahydropyran-2-yl]-methoxy-methyl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylene-tetrahydropyran-2-yl)acetamide
CID 494094
(2S)-N-[[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 134917946
Pederin precursor
CID 138319344
N-[(S)-[(2S,4R,6R)-6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 138980541

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol (CID 142428431) is N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol.
What is the SMILES notation for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol is C=C1C[C@](O)(CC(=O)NCC2CCC(C)(C)CO2)OC(C)C1C.CCCO.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The InChIKey is CWTHRLRTQVKATB-VVQOZKOHSA-N. The full InChI is InChI=1S/C18H31NO4.C3H8O/c1-12-8-18(21,23-14(3)13(12)2)9-16(20)19-10-15-6-7-17(4,5)11-22-15;1-2-3-4/h13-15,21H,1,6-11H2,2-5H3,(H,19,20);4H,2-3H2,1H3/t13?,14?,15?,18-;/m1./s1.
What are the key properties of N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol has a molecular weight of 385.55 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol is sourced from PubChem (CID 142428431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).