(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol

C18H26O3 — CID 163038742

IUPAC(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol
SMILESC=C[C@](C)(C=Cc1ccc(O)cc1)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C18H26O3/c1-5-18(4,13-11-16(20)17(2,3)21)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19-21H,1,11,13H2,2-4H3/t16-,18-/m1/s1
InChIKeyQIXGHNLALDUHDP-SJLPKXTDSA-N
MW290.40 g/mol
LogP3.51
Rot. Bonds7

About (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol

(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol (PubChem CID 163038742) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol.

Molecular Properties

Compound Name(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol
PubChem CID163038742
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol
SMILESC=C[C@](C)(C=Cc1ccc(O)cc1)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C18H26O3/c1-5-18(4,13-11-16(20)17(2,3)21)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19-21H,1,11,13H2,2-4H3/t16-,18-/m1/s1
InChIKeyQIXGHNLALDUHDP-SJLPKXTDSA-N
XLogP3.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol?
The IUPAC name of (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol (CID 163038742) is (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol.
What is the SMILES notation for (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol?
The canonical SMILES for (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol is C=C[C@](C)(C=Cc1ccc(O)cc1)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol?
The InChIKey is QIXGHNLALDUHDP-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-18(4,13-11-16(20)17(2,3)21)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19-21H,1,11,13H2,2-4H3/t16-,18-/m1/s1.
What are the key properties of (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol?
(3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol has a molecular weight of 290.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethyloct-7-ene-2,3-diol is sourced from PubChem (CID 163038742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).