N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol

C23H43NO7 — CID 142428421

IUPACN-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
SMILESC=C1C[C@@](CC(=O)NCC2OCC(C)(C)C[C@H]2OCO)(OC)OC(C)C1C.CCCO
InChIInChI=1S/C20H35NO6.C3H8O/c1-13-7-20(24-6,27-15(3)14(13)2)9-18(23)21-10-17-16(26-12-22)8-19(4,5)11-25-17;1-2-3-4/h14-17,22H,1,7-12H2,2-6H3,(H,21,23);4H,2-3H2,1H3/t14?,15?,16-,17?,20-;/m1./s1
InChIKeyIYNLEHVAEFYSBP-HKWHYUJOSA-N
MW445.60 g/mol
LogP2.38
Rot. Bonds8

About N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol

N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol (PubChem CID 142428421) has the molecular formula C23H43NO7 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol.

Molecular Properties

Compound NameN-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
PubChem CID142428421
Molecular FormulaC23H43NO7
Molecular Weight445.60 g/mol
Exact Mass445.30
IUPAC NameN-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol
SMILESC=C1C[C@@](CC(=O)NCC2OCC(C)(C)C[C@H]2OCO)(OC)OC(C)C1C.CCCO
InChIInChI=1S/C20H35NO6.C3H8O/c1-13-7-20(24-6,27-15(3)14(13)2)9-18(23)21-10-17-16(26-12-22)8-19(4,5)11-25-17;1-2-3-4/h14-17,22H,1,7-12H2,2-6H3,(H,21,23);4H,2-3H2,1H3/t14?,15?,16-,17?,20-;/m1./s1
InChIKeyIYNLEHVAEFYSBP-HKWHYUJOSA-N
XLogP2.38
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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CID 10345974
Mycalamide B
CID 11060358
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 9981651
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 11755279
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The IUPAC name of N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol (CID 142428421) is N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol.
What is the SMILES notation for N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The canonical SMILES for N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol is C=C1C[C@@](CC(=O)NCC2OCC(C)(C)C[C@H]2OCO)(OC)OC(C)C1C.CCCO.
What is the InChIKey of N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
The InChIKey is IYNLEHVAEFYSBP-HKWHYUJOSA-N. The full InChI is InChI=1S/C20H35NO6.C3H8O/c1-13-7-20(24-6,27-15(3)14(13)2)9-18(23)21-10-17-16(26-12-22)8-19(4,5)11-25-17;1-2-3-4/h14-17,22H,1,7-12H2,2-6H3,(H,21,23);4H,2-3H2,1H3/t14?,15?,16-,17?,20-;/m1./s1.
What are the key properties of N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol?
N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol has a molecular weight of 445.60 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-(hydroxymethoxy)-5,5-dimethyloxan-2-yl]methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;propan-1-ol is sourced from PubChem (CID 142428421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).