(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol

C10H18O3 — CID 162933951

IUPAC(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol
SMILESC=C[C@@](C)(O)[C@@H](O)[C@@H](O)C=C(C)C
InChIInChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3/t8-,9-,10+/m0/s1
InChIKeyUBKAPFPNNLGJBH-LPEHRKFASA-N
MW186.25 g/mol
LogP0.61
Rot. Bonds4

About (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol

(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol (PubChem CID 162933951) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol
PubChem CID162933951
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol
SMILESC=C[C@@](C)(O)[C@@H](O)[C@@H](O)C=C(C)C
InChIInChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3/t8-,9-,10+/m0/s1
InChIKeyUBKAPFPNNLGJBH-LPEHRKFASA-N
XLogP0.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.61
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,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol?
The IUPAC name of (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol (CID 162933951) is (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol?
The canonical SMILES for (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol is C=C[C@@](C)(O)[C@@H](O)[C@@H](O)C=C(C)C.
What is the InChIKey of (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol?
The InChIKey is UBKAPFPNNLGJBH-LPEHRKFASA-N. The full InChI is InChI=1S/C10H18O3/c1-5-10(4,13)9(12)8(11)6-7(2)3/h5-6,8-9,11-13H,1H2,2-4H3/t8-,9-,10+/m0/s1.
What are the key properties of (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol?
(3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol has a molecular weight of 186.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,7-dimethylocta-1,6-diene-3,4,5-triol is sourced from PubChem (CID 162933951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).