(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate

C23H39O3S- — CID 70894098

IUPAC(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate
SMILESCCC(/C=C(\C)CC/C=C(\C)C(O)C(C)C1=C(C)CCCC1(C)C)S(=O)[O-]
InChIInChI=1S/C23H40O3S/c1-8-20(27(25)26)15-16(2)11-9-12-18(4)22(24)19(5)21-17(3)13-10-14-23(21,6)7/h12,15,19-20,22,24H,8-11,13-14H2,1-7H3,(H,25,26)/p-1/b16-15+,18-12+
InChIKeyAGYXDXQSGJROKM-BPRCWXEDSA-M
MW395.63 g/mol
LogP5.84
Rot. Bonds9

About (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate

(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate (PubChem CID 70894098) has the molecular formula C23H39O3S- and a molecular weight of 395.63 g/mol. Its IUPAC name is (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate.

Molecular Properties

Compound Name(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate
PubChem CID70894098
Molecular FormulaC23H39O3S-
Molecular Weight395.63 g/mol
Exact Mass395.26
IUPAC Name(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate
SMILESCCC(/C=C(\C)CC/C=C(\C)C(O)C(C)C1=C(C)CCCC1(C)C)S(=O)[O-]
InChIInChI=1S/C23H40O3S/c1-8-20(27(25)26)15-16(2)11-9-12-18(4)22(24)19(5)21-17(3)13-10-14-23(21,6)7/h12,15,19-20,22,24H,8-11,13-14H2,1-7H3,(H,25,26)/p-1/b16-15+,18-12+
InChIKeyAGYXDXQSGJROKM-BPRCWXEDSA-M
XLogP5.84
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate?
The IUPAC name of (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate (CID 70894098) is (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate.
What is the SMILES notation for (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate?
The canonical SMILES for (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate is CCC(/C=C(\C)CC/C=C(\C)C(O)C(C)C1=C(C)CCCC1(C)C)S(=O)[O-].
What is the InChIKey of (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate?
The InChIKey is AGYXDXQSGJROKM-BPRCWXEDSA-M. The full InChI is InChI=1S/C23H40O3S/c1-8-20(27(25)26)15-16(2)11-9-12-18(4)22(24)19(5)21-17(3)13-10-14-23(21,6)7/h12,15,19-20,22,24H,8-11,13-14H2,1-7H3,(H,25,26)/p-1/b16-15+,18-12+.
What are the key properties of (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate?
(4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate has a molecular weight of 395.63 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-10-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)dodeca-4,8-diene-3-sulfinate is sourced from PubChem (CID 70894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).