[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

C25H38O7 — CID 162956616

IUPAC[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESC=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO
InChIInChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25-/m1/s1
InChIKeyWWPCIPLSEBENOX-CDMNDOQLSA-N
MW450.57 g/mol
LogP2.86
Rot. Bonds13

About [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate

[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (PubChem CID 162956616) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
PubChem CID162956616
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILESC=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO
InChIInChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25-/m1/s1
InChIKeyWWPCIPLSEBENOX-CDMNDOQLSA-N
XLogP2.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate with MolForge

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Related Compounds

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(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
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(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369846
(1R,3S,7R,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369863
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
Fiscpropionate A
CID 155566174

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The IUPAC name of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (CID 162956616) is [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The canonical SMILES for [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is C=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO.
What is the InChIKey of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
The InChIKey is WWPCIPLSEBENOX-CDMNDOQLSA-N. The full InChI is InChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25-/m1/s1.
What are the key properties of [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate?
[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate has a molecular weight of 450.57 g/mol, XLogP of 2.86, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate is sourced from PubChem (CID 162956616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).