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

C25H40O7 — CID 146682786

IUPAC(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-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(COC(C)(C)O)=C[C@@H]2O
InChIInChI=1S/C25H40O7/c1-15(2)8-7-9-16(3)10-11-19(26)17(4)12-20(27)25-21(28)13-18(14-31-24(5,6)30)22(29)23(25)32-25/h8,10,12-13,19-23,26-30H,7,9,11,14H2,1-6H3/b16-10+,17-12+/t19-,20-,21-,22+,23-,25+/m0/s1
InChIKeyLSOVWSBHUNXAGK-IXVFBZSVSA-N
MW452.59 g/mol
LogP2.28
Rot. Bonds11

About (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 146682786) has the molecular formula C25H40O7 and a molecular weight of 452.59 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-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID146682786
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-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(COC(C)(C)O)=C[C@@H]2O
InChIInChI=1S/C25H40O7/c1-15(2)8-7-9-16(3)10-11-19(26)17(4)12-20(27)25-21(28)13-18(14-31-24(5,6)30)22(29)23(25)32-25/h8,10,12-13,19-23,26-30H,7,9,11,14H2,1-6H3/b16-10+,17-12+/t19-,20-,21-,22+,23-,25+/m0/s1
InChIKeyLSOVWSBHUNXAGK-IXVFBZSVSA-N
XLogP2.28
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2-hydroxypropan-2-yloxymethyl)-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,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 146682786) is (1R,2S,5R,6S)-1-[(1S,2E,4S,6E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-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(COC(C)(C)O)=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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is LSOVWSBHUNXAGK-IXVFBZSVSA-N. The full InChI is InChI=1S/C25H40O7/c1-15(2)8-7-9-16(3)10-11-19(26)17(4)12-20(27)25-21(28)13-18(14-31-24(5,6)30)22(29)23(25)32-25/h8,10,12-13,19-23,26-30H,7,9,11,14H2,1-6H3/b16-10+,17-12+/t19-,20-,21-,22+,23-,25+/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-(2-hydroxypropan-2-yloxymethyl)-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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 452.59 g/mol, XLogP of 2.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 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-(2-hydroxypropan-2-yloxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 146682786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).