6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one

C27H36O7 — CID 127027344

IUPAC6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1
InChIKeyXRHRBPSOJYHQQK-KOFRSBIISA-N
MW472.58 g/mol
LogP4.07
Rot. Bonds8

About 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one

6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one (PubChem CID 127027344) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
PubChem CID127027344
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1
InChIKeyXRHRBPSOJYHQQK-KOFRSBIISA-N
XLogP4.07
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one (CID 127027344) is 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one is CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O.
What is the InChIKey of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one?
The InChIKey is XRHRBPSOJYHQQK-KOFRSBIISA-N. The full InChI is InChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1.
What are the key properties of 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one?
6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one has a molecular weight of 472.58 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one is sourced from PubChem (CID 127027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).