(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol

C16H30O5 — CID 90087897

IUPAC(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC[C@H](C)CCCOC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O5/c1-11(2)6-4-7-12(3)8-5-9-20-16-15(19)14(18)13(17)10-21-16/h6,12-19H,4-5,7-10H2,1-3H3/t12-,13+,14-,15+,16?/m0/s1
InChIKeyPZHWKPIIKNTISI-JPIQDLEPSA-N
MW302.41 g/mol
LogP1.60
Rot. Bonds8

About (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol

(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol (PubChem CID 90087897) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
PubChem CID90087897
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC[C@H](C)CCCOC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O5/c1-11(2)6-4-7-12(3)8-5-9-20-16-15(19)14(18)13(17)10-21-16/h6,12-19H,4-5,7-10H2,1-3H3/t12-,13+,14-,15+,16?/m0/s1
InChIKeyPZHWKPIIKNTISI-JPIQDLEPSA-N
XLogP1.60
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol (CID 90087897) is (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol is CC(C)=CCC[C@H](C)CCCOC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol?
The InChIKey is PZHWKPIIKNTISI-JPIQDLEPSA-N. The full InChI is InChI=1S/C16H30O5/c1-11(2)6-4-7-12(3)8-5-9-20-16-15(19)14(18)13(17)10-21-16/h6,12-19H,4-5,7-10H2,1-3H3/t12-,13+,14-,15+,16?/m0/s1.
What are the key properties of (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol?
(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol has a molecular weight of 302.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 90087897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).