[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate

C26H44O6 — CID 57380394

IUPAC[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
SMILESCC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C26H44O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,17,19-20,22-25,28-29H,8,11-15H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1
InChIKeyGHWORRGATPFLPH-SVCOBJLLSA-N
MW452.63 g/mol
LogP4.68
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate

[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate (PubChem CID 57380394) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
PubChem CID57380394
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate
SMILESCC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C26H44O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,17,19-20,22-25,28-29H,8,11-15H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1
InChIKeyGHWORRGATPFLPH-SVCOBJLLSA-N
XLogP4.68
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] formate
CID 87471905
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 132552258
2-methyl-6-[2-(4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 163072754
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 14658574
6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
CID 123719125
N-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]acetamide
CID 14658569
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 132552259
3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 174813081
N-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]formamide
CID 25104904
[3-acetyloxy-6-[(E)-6-[(3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 6392446

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate (CID 57380394) is [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate is CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@H]1O)[C@@H]1CC=C(C)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate?
The InChIKey is GHWORRGATPFLPH-SVCOBJLLSA-N. The full InChI is InChI=1S/C26H44O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,17,19-20,22-25,28-29H,8,11-15H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate?
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate has a molecular weight of 452.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 57380394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).