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

C27H40O12 — CID 101140431

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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@@]2(O)C(C)CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-25-24(38-19(6)31)23(37-18(5)30)22(36-17(4)29)21(39-25)13-34-16(3)28/h9-10,14-15,21-25,33H,11-13H2,1-8H3/b10-9+/t14?,15-,21-,22-,23+,24-,25-,27-/m1/s1
InChIKeyBXWPAKVGNVBYDJ-SVXMAQAZSA-N
MW556.61 g/mol
LogP1.79
Rot. Bonds9

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101140431) has the molecular formula C27H40O12 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID101140431
Molecular FormulaC27H40O12
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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@@]2(O)C(C)CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H40O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-25-24(38-19(6)31)23(37-18(5)30)22(36-17(4)29)21(39-25)13-34-16(3)28/h9-10,14-15,21-25,33H,11-13H2,1-8H3/b10-9+/t14?,15-,21-,22-,23+,24-,25-,27-/m1/s1
InChIKeyBXWPAKVGNVBYDJ-SVXMAQAZSA-N
XLogP1.79
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[4-(2,2,6-trimethyl-4-oxocyclohexyl)butan-2-yloxy]oxan-2-yl]methyl acetate
CID 73113805
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-4-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 162945599
[3,4,5-triacetyloxy-6-[4-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yloxy]oxan-2-yl]methyl acetate
CID 162812797
[(2R,3R,4S,5R,6R)-6-[(1S)-1-[(2R,7aS)-4,4,7a-trimethyl-6-oxo-5,7-dihydro-2H-1-benzofuran-2-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 163072199
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate
CID 174244171
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate (CID 101140431) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]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@@]2(O)C(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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is BXWPAKVGNVBYDJ-SVXMAQAZSA-N. The full InChI is InChI=1S/C27H40O12/c1-14-11-20(32)12-26(7,8)27(14,33)10-9-15(2)35-25-24(38-19(6)31)23(37-18(5)30)22(36-17(4)29)21(39-25)13-34-16(3)28/h9-10,14-15,21-25,33H,11-13H2,1-8H3/b10-9+/t14?,15-,21-,22-,23+,24-,25-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 556.61 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101140431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).