(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one

C21H34O8 — CID 163086852

IUPAC(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12-,13-,15-,16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyFSQYQQPZIHCQMQ-UJJDTBAVSA-N
MW414.50 g/mol
LogP-0.10
Rot. Bonds5

About (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one

(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one (PubChem CID 163086852) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
PubChem CID163086852
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
SMILESCC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12-,13-,15-,16-,17+,18-,19-,20+,21-/m1/s1
InChIKeyFSQYQQPZIHCQMQ-UJJDTBAVSA-N
XLogP-0.10
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one with MolForge

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Related Compounds

(5R)-5-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohex-2-en-1-one
CID 162938662
trans-(2S,5S)-5-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one
CID 101015652
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
2-[6-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-methylpropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76694994
(2S,3R,4S,5R,6R)-2-[2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
CID 162994350
6-[(E,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 102502324
4-hydroxy-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 100933902
(2R)-2-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 163084405
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-methyl-2-phenylpropoxy)oxane-3,4,5-triol
CID 172863653
2-(hydroxymethyl)-6-[[1,2,4-trihydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-yl]methoxy]oxane-3,4,5-triol
CID 163078431
(4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 56925338

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The IUPAC name of (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one (CID 163086852) is (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one.
What is the SMILES notation for (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The canonical SMILES for (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one is CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2.
What is the InChIKey of (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
The InChIKey is FSQYQQPZIHCQMQ-UJJDTBAVSA-N. The full InChI is InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12-,13-,15-,16-,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one?
(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one has a molecular weight of 414.50 g/mol, XLogP of -0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 163086852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).