(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid

C18H26O4 — CID 134949228

IUPAC(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid
SMILESC=CC/C(C)=C\[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O)[C@H]1C
InChIInChI=1S/C18H26O4/c1-4-8-13(2)11-17-14(3)16(19)12-15(22-17)9-6-5-7-10-18(20)21/h4-7,10-11,14-17,19H,1,8-9,12H2,2-3H3,(H,20,21)/b6-5+,10-7+,13-11-/t14-,15+,16+,17-/m1/s1
InChIKeyAFKHSOBLONLAAU-DLZQGQQVSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds7

About (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid

(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid (PubChem CID 134949228) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid
PubChem CID134949228
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid
SMILESC=CC/C(C)=C\[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O)[C@H]1C
InChIInChI=1S/C18H26O4/c1-4-8-13(2)11-17-14(3)16(19)12-15(22-17)9-6-5-7-10-18(20)21/h4-7,10-11,14-17,19H,1,8-9,12H2,2-3H3,(H,20,21)/b6-5+,10-7+,13-11-/t14-,15+,16+,17-/m1/s1
InChIKeyAFKHSOBLONLAAU-DLZQGQQVSA-N
XLogP3.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Swinholide A
CID 10964334
Pironetin
CID 6438891
Dictyostatin
CID 11353099
16-Desmethyldictyostatin
CID 11295339
CID 9796728
CID 9796728
Lasonolide D
CID 11353254
Flavofungin
CID 6441204
Swinholide K
CID 71769924
(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,17,25,35,37-heptahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-39-methoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
CID 73356706
(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
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11168980
(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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid (CID 134949228) is (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid is C=CC/C(C)=C\[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O)[C@H]1C.
What is the InChIKey of (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid?
The InChIKey is AFKHSOBLONLAAU-DLZQGQQVSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-8-13(2)11-17-14(3)16(19)12-15(22-17)9-6-5-7-10-18(20)21/h4-7,10-11,14-17,19H,1,8-9,12H2,2-3H3,(H,20,21)/b6-5+,10-7+,13-11-/t14-,15+,16+,17-/m1/s1.
What are the key properties of (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid?
(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid is sourced from PubChem (CID 134949228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).