(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C18H26O4 — CID 155920167

IUPAC(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCCC/C=C/C=C/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-19)16(21)18-17(22-18)15(13)20/h6-11,15-21H,2-5,12H2,1H3/b7-6+,9-8+,11-10+/t15-,16-,17+,18-/m1/s1
InChIKeyNEZJYHIPHBNQKX-LXTDKRKVSA-N
MW306.40 g/mol
LogP2.03
Rot. Bonds8

About (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 155920167) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID155920167
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCCC/C=C/C=C/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-19)16(21)18-17(22-18)15(13)20/h6-11,15-21H,2-5,12H2,1H3/b7-6+,9-8+,11-10+/t15-,16-,17+,18-/m1/s1
InChIKeyNEZJYHIPHBNQKX-LXTDKRKVSA-N
XLogP2.03
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 155920167) is (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CCCCC/C=C/C=C/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is NEZJYHIPHBNQKX-LXTDKRKVSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-19)16(21)18-17(22-18)15(13)20/h6-11,15-21H,2-5,12H2,1H3/b7-6+,9-8+,11-10+/t15-,16-,17+,18-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 306.40 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-3-(hydroxymethyl)-4-[(1E,3E,5E)-undeca-1,3,5-trienyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 155920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).