(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol

C10H20O3 — CID 59891825

IUPAC(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C10H20O3/c1-6(2)9(12)8(4)10(13)7(3)5-11/h7-13H,1,5H2,2-4H3/t7-,8-,9+,10-/m0/s1
InChIKeyRFORXBKAOTTXCY-QEYWKRMJSA-N
MW188.27 g/mol
LogP0.55
Rot. Bonds5

About (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol

(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol (PubChem CID 59891825) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol
PubChem CID59891825
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C10H20O3/c1-6(2)9(12)8(4)10(13)7(3)5-11/h7-13H,1,5H2,2-4H3/t7-,8-,9+,10-/m0/s1
InChIKeyRFORXBKAOTTXCY-QEYWKRMJSA-N
XLogP0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.55
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 (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol?
The IUPAC name of (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol (CID 59891825) is (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol.
What is the SMILES notation for (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol?
The canonical SMILES for (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol is C=C(C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol?
The InChIKey is RFORXBKAOTTXCY-QEYWKRMJSA-N. The full InChI is InChI=1S/C10H20O3/c1-6(2)9(12)8(4)10(13)7(3)5-11/h7-13H,1,5H2,2-4H3/t7-,8-,9+,10-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol?
(2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol has a molecular weight of 188.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2,4,6-trimethylhept-6-ene-1,3,5-triol is sourced from PubChem (CID 59891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).