2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one

C20H34O4 — CID 71530932

IUPAC2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one
SMILESC=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)CC(C)C)O1
InChIInChI=1S/C20H34O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,15,17,22-23H,1,9-10,12-14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1
InChIKeyQETAPCQZVILDST-DQQJITHMSA-N
MW338.49 g/mol
LogP3.56
Rot. Bonds9

About 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one

2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one (PubChem CID 71530932) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one.

Molecular Properties

Compound Name2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one
PubChem CID71530932
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one
SMILESC=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)CC(C)C)O1
InChIInChI=1S/C20H34O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,15,17,22-23H,1,9-10,12-14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1
InChIKeyQETAPCQZVILDST-DQQJITHMSA-N
XLogP3.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one?
The IUPAC name of 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one (CID 71530932) is 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one.
What is the SMILES notation for 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one?
The canonical SMILES for 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one is C=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)CC(C)C)O1.
What is the InChIKey of 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one?
The InChIKey is QETAPCQZVILDST-DQQJITHMSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-18(4,22)10-8-11-19(5)12-9-17(24-19)20(6,23)14-16(21)13-15(2)3/h7-8,11,15,17,22-23H,1,9-10,12-14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1.
What are the key properties of 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one?
2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one has a molecular weight of 338.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-6-methylheptan-4-one is sourced from PubChem (CID 71530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).