(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid

C11H22O3S — CID 159531560

IUPAC(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid
SMILESC=CC[C@@H](C)[C@H](C[C@H](C)CCO)S(=O)O
InChIInChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/t9-,10-,11+/m1/s1
InChIKeyQQYVLIZWEXZNQN-MXWKQRLJSA-N
MW234.36 g/mol
LogP2.20
Rot. Bonds8

About (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid

(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid (PubChem CID 159531560) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid.

Molecular Properties

Compound Name(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid
PubChem CID159531560
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid
SMILESC=CC[C@@H](C)[C@H](C[C@H](C)CCO)S(=O)O
InChIInChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/t9-,10-,11+/m1/s1
InChIKeyQQYVLIZWEXZNQN-MXWKQRLJSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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hex-5-ene-1,3-diol
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6,10-dimethylundeca-1,9-dien-4-ol
CID 11019804
CID 174331944
CID 174331944
3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
CID 118308955
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(2R)-2-methylhex-5-ene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid?
The IUPAC name of (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid (CID 159531560) is (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid.
What is the SMILES notation for (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid?
The canonical SMILES for (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid is C=CC[C@@H](C)[C@H](C[C@H](C)CCO)S(=O)O.
What is the InChIKey of (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid?
The InChIKey is QQYVLIZWEXZNQN-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-5-10(3)11(15(13)14)8-9(2)6-7-12/h4,9-12H,1,5-8H2,2-3H3,(H,13,14)/t9-,10-,11+/m1/s1.
What are the key properties of (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid?
(4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid has a molecular weight of 234.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinic acid is sourced from PubChem (CID 159531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).