4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C20H34O9 — CID 163100059

IUPAC4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(CO)C(O)CCC(=O)C2C1
InChIInChI=1S/C20H34O9/c1-19(2,29-18-17(27)16(26)15(25)13(8-21)28-18)10-5-6-20(9-22)11(7-10)12(23)3-4-14(20)24/h10-11,13-18,21-22,24-27H,3-9H2,1-2H3
InChIKeySGQGOVXPGVVLHY-UHFFFAOYSA-N
MW418.48 g/mol
LogP-1.30
Rot. Bonds5

About 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 163100059) has the molecular formula C20H34O9 and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID163100059
Molecular FormulaC20H34O9
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(CO)C(O)CCC(=O)C2C1
InChIInChI=1S/C20H34O9/c1-19(2,29-18-17(27)16(26)15(25)13(8-21)28-18)10-5-6-20(9-22)11(7-10)12(23)3-4-14(20)24/h10-11,13-18,21-22,24-27H,3-9H2,1-2H3
InChIKeySGQGOVXPGVVLHY-UHFFFAOYSA-N
XLogP-1.30
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Related Compounds

Dictamnoside D
CID 20055915
Notoginsenoside R10
CID 131752529
Taraxacolide 1-O-b-D-glucopyranoside
CID 131751813
[3-[4b,8,8,10a-Tetramethyl-2'-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-(4-methyl-5-oxooxolan-2-yl)butan-2-yl] acetate
CID 78302484
1-[(3R)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70682894
1-[(3S)-14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70689206
1-[(3S,5S,8R,9S,10S,13R,14R,17S)-3-[[(2S,3R,4R,6S)-3,4-dihydroxy-6-[[(2S,3R,4R,6S)-3,4,6-trihydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 76324371
1-[(3S,5S,8R,9S,10S,13R,14R,17S)-3-[[(2S,3R,4R,6S)-6-[[(2S,3R,4R,6S)-3,4-dihydroxy-6-[[(2S,3R,4R,6S)-3,4,6-trihydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 76335203
NCGC00380707-01_C26H42O11_(5xi,6alpha,7alpha,9xi,16xi)-16-(beta-D-Glucopyranosyloxy)-6,7,17-trihydroxykauran-19-oic acid
CID 45783047
Dendromoniliside A
CID 44559639
CryptoMeridiol 11-rhaMnoside
CID 11731806
Pharboside F
CID 45268193

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 163100059) is 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(CO)C(O)CCC(=O)C2C1.
What is the InChIKey of 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is SGQGOVXPGVVLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9/c1-19(2,29-18-17(27)16(26)15(25)13(8-21)28-18)10-5-6-20(9-22)11(7-10)12(23)3-4-14(20)24/h10-11,13-18,21-22,24-27H,3-9H2,1-2H3.
What are the key properties of 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 418.48 g/mol, XLogP of -1.30, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4a-(hydroxymethyl)-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 163100059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).