(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol

C20H36O4 — CID 155327056

IUPAC(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol
SMILESC=C(/C=C/CCC(C)(C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-14-13-17(21)16(3)22-18(14)24-20(7,8)12-10-9-11-15(2)23-19(4,5)6/h9,11,14,16-18,21H,2,10,12-13H2,1,3-8H3/b11-9+/t14-,16+,17-,18+/m1/s1
InChIKeyPSNIHROEFKTHTD-XQZIYMJHSA-N
MW340.50 g/mol
LogP4.58
Rot. Bonds7

About (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol

(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol (PubChem CID 155327056) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol
PubChem CID155327056
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol
SMILESC=C(/C=C/CCC(C)(C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-14-13-17(21)16(3)22-18(14)24-20(7,8)12-10-9-11-15(2)23-19(4,5)6/h9,11,14,16-18,21H,2,10,12-13H2,1,3-8H3/b11-9+/t14-,16+,17-,18+/m1/s1
InChIKeyPSNIHROEFKTHTD-XQZIYMJHSA-N
XLogP4.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol?
The IUPAC name of (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol (CID 155327056) is (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol.
What is the SMILES notation for (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol?
The canonical SMILES for (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol is C=C(/C=C/CCC(C)(C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C)OC(C)(C)C.
What is the InChIKey of (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol?
The InChIKey is PSNIHROEFKTHTD-XQZIYMJHSA-N. The full InChI is InChI=1S/C20H36O4/c1-14-13-17(21)16(3)22-18(14)24-20(7,8)12-10-9-11-15(2)23-19(4,5)6/h9,11,14,16-18,21H,2,10,12-13H2,1,3-8H3/b11-9+/t14-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol?
(2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol has a molecular weight of 340.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6S)-2,5-dimethyl-6-[(5E)-2-methyl-7-[(2-methylpropan-2-yl)oxy]octa-5,7-dien-2-yl]oxyoxan-3-ol is sourced from PubChem (CID 155327056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).