(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H32O5 — CID 122198262

IUPAC(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CO
InChIInChI=1S/C22H32O5/c1-15(7-5-9-17(3)13-23)6-4-8-16(2)10-11-22-19(25)12-18(14-24)20(26)21(22)27-22/h6,9-10,12,20-21,23-24,26H,4-5,7-8,11,13-14H2,1-3H3/b15-6+,16-10+,17-9+/t20-,21-,22+/m1/s1
InChIKeyJFWIMUNOFLJXJN-LNMFWHCUSA-N
MW376.49 g/mol
LogP2.77
Rot. Bonds10

About (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 122198262) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID122198262
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CO
InChIInChI=1S/C22H32O5/c1-15(7-5-9-17(3)13-23)6-4-8-16(2)10-11-22-19(25)12-18(14-24)20(26)21(22)27-22/h6,9-10,12,20-21,23-24,26H,4-5,7-8,11,13-14H2,1-3H3/b15-6+,16-10+,17-9+/t20-,21-,22+/m1/s1
InChIKeyJFWIMUNOFLJXJN-LNMFWHCUSA-N
XLogP2.77
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 122198262) is (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C(=C\CC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O)CO.
What is the InChIKey of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is JFWIMUNOFLJXJN-LNMFWHCUSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(7-5-9-17(3)13-23)6-4-8-16(2)10-11-22-19(25)12-18(14-24)20(26)21(22)27-22/h6,9-10,12,20-21,23-24,26H,4-5,7-8,11,13-14H2,1-3H3/b15-6+,16-10+,17-9+/t20-,21-,22+/m1/s1.
What are the key properties of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 376.49 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 122198262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).