[(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

C27H38O12 — CID 163072199

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@H]2C=C3C(C)(C)CC(=O)C[C@]3(C)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O12/c1-13(19-9-21-26(6,7)10-18(32)11-27(21,8)39-19)34-25-24(37-17(5)31)23(36-16(4)30)22(35-15(3)29)20(38-25)12-33-14(2)28/h9,13,19-20,22-25H,10-12H2,1-8H3/t13-,19+,20+,22+,23-,24+,25+,27-/m0/s1
InChIKeyPCNGQBDDAAPZBS-XCXARXHZSA-N
MW554.59 g/mol
LogP1.95
Rot. Bonds8

About [(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

[(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 (PubChem CID 163072199) has the molecular formula C27H38O12 and a molecular weight of 554.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163072199
Molecular FormulaC27H38O12
Molecular Weight554.59 g/mol
Exact Mass554.24
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@H]2C=C3C(C)(C)CC(=O)C[C@]3(C)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O12/c1-13(19-9-21-26(6,7)10-18(32)11-27(21,8)39-19)34-25-24(37-17(5)31)23(36-16(4)30)22(35-15(3)29)20(38-25)12-33-14(2)28/h9,13,19-20,22-25H,10-12H2,1-8H3/t13-,19+,20+,22+,23-,24+,25+,27-/m0/s1
InChIKeyPCNGQBDDAAPZBS-XCXARXHZSA-N
XLogP1.95
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 51.95
H-Bond Donors ≤ 50
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)-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 with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[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-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
[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
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(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
[(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,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@H]2C=C3C(C)(C)CC(=O)C[C@]3(C)O2)[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)-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?
The InChIKey is PCNGQBDDAAPZBS-XCXARXHZSA-N. The full InChI is InChI=1S/C27H38O12/c1-13(19-9-21-26(6,7)10-18(32)11-27(21,8)39-19)34-25-24(37-17(5)31)23(36-16(4)30)22(35-15(3)29)20(38-25)12-33-14(2)28/h9,13,19-20,22-25H,10-12H2,1-8H3/t13-,19+,20+,22+,23-,24+,25+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.59 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163072199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).