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

C20H32O4 — CID 71461461

IUPAC6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one
SMILESC=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)C=C(C)C)O1
InChIInChI=1S/C20H32O4/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/h7-8,11,13,17,22-23H,1,9-10,12,14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1
InChIKeyHYSXHSFJFJWWOB-DQQJITHMSA-N
MW336.47 g/mol
LogP3.48
Rot. Bonds8

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

6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one (PubChem CID 71461461) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one
PubChem CID71461461
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one
SMILESC=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)C=C(C)C)O1
InChIInChI=1S/C20H32O4/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/h7-8,11,13,17,22-23H,1,9-10,12,14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1
InChIKeyHYSXHSFJFJWWOB-DQQJITHMSA-N
XLogP3.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one?
The IUPAC name of 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one (CID 71461461) is 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one is C=CC(C)(O)C/C=C/[C@@]1(C)CC[C@@H](C(C)(O)CC(=O)C=C(C)C)O1.
What is the InChIKey of 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one?
The InChIKey is HYSXHSFJFJWWOB-DQQJITHMSA-N. The full InChI is InChI=1S/C20H32O4/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/h7-8,11,13,17,22-23H,1,9-10,12,14H2,2-6H3/b11-8+/t17-,18?,19-,20?/m0/s1.
What are the key properties of 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one?
6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one has a molecular weight of 336.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-[(2S,5R)-5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 71461461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).