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

C22H32O4 — CID 101089582

IUPAC(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O
InChIInChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1
InChIKeyNXKIAZOEVGWPKT-UXNGKKSFSA-N
MW360.49 g/mol
LogP3.80
Rot. Bonds9

About (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 101089582) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID101089582
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O
InChIInChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1
InChIKeyNXKIAZOEVGWPKT-UXNGKKSFSA-N
XLogP3.80
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 101089582) is (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-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)-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O.
What is the InChIKey of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is NXKIAZOEVGWPKT-UXNGKKSFSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1.
What are the key properties of (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 360.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 101089582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).