(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C22H34O6 — CID 53360482

IUPAC(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O
InChIInChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyVTOBGWHJIIZDHV-XMCVGHNMSA-N
MW394.51 g/mol
LogP1.53
Rot. Bonds9

About (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 53360482) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID53360482
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O
InChIInChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyVTOBGWHJIIZDHV-XMCVGHNMSA-N
XLogP1.53
TPSA113.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 53360482) is (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O.
What is the InChIKey of (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is VTOBGWHJIIZDHV-XMCVGHNMSA-N. The full InChI is InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 394.51 g/mol, XLogP of 1.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 53360482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).