[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate

C27H38O11 — CID 163021930

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h9-11,15,21-26H,12-13H2,1-8H3/b10-9+/t15-,21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyNILGFPDWHHOUSF-IOLHSJAOSA-N
MW538.59 g/mol
LogP2.59
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163021930) has the molecular formula C27H38O11 and a molecular weight of 538.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163021930
Molecular FormulaC27H38O11
Molecular Weight538.59 g/mol
Exact Mass538.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h9-11,15,21-26H,12-13H2,1-8H3/b10-9+/t15-,21-,22-,23-,24+,25-,26-/m1/s1
InChIKeyNILGFPDWHHOUSF-IOLHSJAOSA-N
XLogP2.59
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Corchoionoside C
CID 10317980
(+)-Abscisic acid beta-D-glucopyranosyl ester
CID 46173811
6S,9R-Roseoside
CID 9930064
Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
Npc329188
CID 131752058
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 13877687
(4S)-4-hydroxy-3,5,5-trimethyl-4-((1E)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)but-1-en-1-yl)cyclohex-2-en-1-one
CID 23757167
(6R,9S)-Roseoside
CID 11165077
(6R,9R)-Roseoside
CID 44570408
Corchoionol C 9-glucoside
CID 13857517
Vomifoliol 9-[xylosyl-(1->6)-glucoside]
CID 14466051
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702677

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 163021930) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is NILGFPDWHHOUSF-IOLHSJAOSA-N. The full InChI is InChI=1S/C27H38O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h9-11,15,21-26H,12-13H2,1-8H3/b10-9+/t15-,21-,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 538.59 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163021930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).