(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione

C24H38O6 — CID 54691258

IUPAC(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C24H38O6/c1-7-16(3)22-18(14-28-24(5,6)30-22)10-8-9-15(2)11-12-19(25)21-20(26)13-17(4)29-23(21)27/h8,10,15-18,22,25H,7,9,11-14H2,1-6H3/b10-8+,21-19+/t15-,16-,17+,18-,22+/m0/s1
InChIKeyRYBCGVZGKWZGIA-MTSKGAHRSA-N
MW422.56 g/mol
LogP4.88
Rot. Bonds8

About (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione (PubChem CID 54691258) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione
PubChem CID54691258
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C24H38O6/c1-7-16(3)22-18(14-28-24(5,6)30-22)10-8-9-15(2)11-12-19(25)21-20(26)13-17(4)29-23(21)27/h8,10,15-18,22,25H,7,9,11-14H2,1-6H3/b10-8+,21-19+/t15-,16-,17+,18-,22+/m0/s1
InChIKeyRYBCGVZGKWZGIA-MTSKGAHRSA-N
XLogP4.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione with MolForge

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Related Compounds

methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-((R)-4-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-4-methylene-7-oxohept-1-en-1-yl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 165368368
methyl (R,E)-9-(4-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-6-methylene-9-oxonon-3-enoate
CID 165368395
methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-((S)-4-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-4-methylene-7-oxohept-1-en-1-yl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 165368419
methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-(4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl)-4-methylene-7-oxohept-1-en-1-yl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 165368420
5-Butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 141253506
ethane;[(1R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 153536983
(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione
CID 54686717
methyl (E,2R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoate
CID 54693565
(E,2R,6R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54693608
(E,2R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54696039
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7Z)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 54699427
(4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7Z)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 54704453

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione (CID 54691258) is (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione is CC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione?
The InChIKey is RYBCGVZGKWZGIA-MTSKGAHRSA-N. The full InChI is InChI=1S/C24H38O6/c1-7-16(3)22-18(14-28-24(5,6)30-22)10-8-9-15(2)11-12-19(25)21-20(26)13-17(4)29-23(21)27/h8,10,15-18,22,25H,7,9,11-14H2,1-6H3/b10-8+,21-19+/t15-,16-,17+,18-,22+/m0/s1.
What are the key properties of (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione has a molecular weight of 422.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 54691258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).