(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol

C22H38O4 — CID 122218512

IUPAC(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol
SMILESC=C(C)C/C=C/[C@H]1O[C@@](C)(CC(=C)[C@@H](C)C[C@@H](O)C[C@@H](O)CO)C[C@H]1C
InChIInChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3/b9-7+/t16-,18+,19+,20+,21+,22-/m0/s1
InChIKeySYQIFDIGMSUBBN-IKUTUVNCSA-N
MW366.54 g/mol
LogP3.77
Rot. Bonds11

About (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol

(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol (PubChem CID 122218512) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol.

Molecular Properties

Compound Name(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol
PubChem CID122218512
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol
SMILESC=C(C)C/C=C/[C@H]1O[C@@](C)(CC(=C)[C@@H](C)C[C@@H](O)C[C@@H](O)CO)C[C@H]1C
InChIInChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3/b9-7+/t16-,18+,19+,20+,21+,22-/m0/s1
InChIKeySYQIFDIGMSUBBN-IKUTUVNCSA-N
XLogP3.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol?
The IUPAC name of (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol (CID 122218512) is (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol.
What is the SMILES notation for (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol?
The canonical SMILES for (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol is C=C(C)C/C=C/[C@H]1O[C@@](C)(CC(=C)[C@@H](C)C[C@@H](O)C[C@@H](O)CO)C[C@H]1C.
What is the InChIKey of (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol?
The InChIKey is SYQIFDIGMSUBBN-IKUTUVNCSA-N. The full InChI is InChI=1S/C22H38O4/c1-15(2)8-7-9-21-18(5)13-22(6,26-21)12-17(4)16(3)10-19(24)11-20(25)14-23/h7,9,16,18-21,23-25H,1,4,8,10-14H2,2-3,5-6H3/b9-7+/t16-,18+,19+,20+,21+,22-/m0/s1.
What are the key properties of (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol?
(2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol has a molecular weight of 366.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-7-[[(2R,4R,5S)-2,4-dimethyl-5-[(1E)-4-methylpenta-1,4-dienyl]oxolan-2-yl]methyl]-6-methyloct-7-ene-1,2,4-triol is sourced from PubChem (CID 122218512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).