1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one

C26H40O7 — CID 177028586

IUPAC1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
SMILESC=C1COC(CCC2CCC(C3CC(O)[C@H]4OC(CC(=O)C[C@@H]5CCOC5)CCC4O3)O2)C1
InChIInChI=1S/C26H40O7/c1-16-10-20(30-14-16)3-2-19-4-6-23(31-19)25-13-22(28)26-24(33-25)7-5-21(32-26)12-18(27)11-17-8-9-29-15-17/h17,19-26,28H,1-15H2/t17-,19?,20?,21?,22?,23?,24?,25?,26+/m0/s1
InChIKeyWKZPMYDBNOOXPW-AVEQPPKSSA-N
MW464.60 g/mol
LogP3.11
Rot. Bonds8

About 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one

1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one (PubChem CID 177028586) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
PubChem CID177028586
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one
SMILESC=C1COC(CCC2CCC(C3CC(O)[C@H]4OC(CC(=O)C[C@@H]5CCOC5)CCC4O3)O2)C1
InChIInChI=1S/C26H40O7/c1-16-10-20(30-14-16)3-2-19-4-6-23(31-19)25-13-22(28)26-24(33-25)7-5-21(32-26)12-18(27)11-17-8-9-29-15-17/h17,19-26,28H,1-15H2/t17-,19?,20?,21?,22?,23?,24?,25?,26+/m0/s1
InChIKeyWKZPMYDBNOOXPW-AVEQPPKSSA-N
XLogP3.11
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one with MolForge

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Related Compounds

ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
CID 177180451
1-[2-[(3R)-5-[1-[(2S,4S)-2-ethyl-5-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3-hydroxyoxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-(oxolan-3-yl)propan-2-one;formic acid;N'-(2-hydroxypropyl)butanediamide;methanol
CID 177342209
(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
CID 170184035
1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 177180573
6-[(4aR)-3,4-dihydroxy-6-[3-[(2S)-2-methyloxolan-3-yl]-2-oxopropyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-hydroxy-1-(4-methylideneoxolan-2-yl)hexan-3-one
CID 139315975
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
CID 103986258
3-[(2S)-4-methylideneoxolan-2-yl]propan-1-ol
CID 89182223
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
CID 177342195
1-(5-ethylthiophen-2-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986260
1-imidazo[2,1-b][1,3]thiazol-6-yl-3-(oxolan-3-yl)propan-2-one
CID 103986214

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one (CID 177028586) is 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one is C=C1COC(CCC2CCC(C3CC(O)[C@H]4OC(CC(=O)C[C@@H]5CCOC5)CCC4O3)O2)C1.
What is the InChIKey of 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one?
The InChIKey is WKZPMYDBNOOXPW-AVEQPPKSSA-N. The full InChI is InChI=1S/C26H40O7/c1-16-10-20(30-14-16)3-2-19-4-6-23(31-19)25-13-22(28)26-24(33-25)7-5-21(32-26)12-18(27)11-17-8-9-29-15-17/h17,19-26,28H,1-15H2/t17-,19?,20?,21?,22?,23?,24?,25?,26+/m0/s1.
What are the key properties of 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one?
1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one has a molecular weight of 464.60 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-4-hydroxy-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(3S)-oxolan-3-yl]propan-2-one is sourced from PubChem (CID 177028586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).