(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium

C23H33O2Y- — CID 147024301

IUPAC(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
SMILESC=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y]
InChIInChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1
InChIKeyLTBJAOMSGVNTFF-CNAJMHLNSA-N
MW430.42 g/mol
LogP5.24
Rot. Bonds10

About (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium

(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium (PubChem CID 147024301) has the molecular formula C23H33O2Y- and a molecular weight of 430.42 g/mol. Its IUPAC name is (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium.

Molecular Properties

Compound Name(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
PubChem CID147024301
Molecular FormulaC23H33O2Y-
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
SMILESC=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y]
InChIInChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1
InChIKeyLTBJAOMSGVNTFF-CNAJMHLNSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The IUPAC name of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium (CID 147024301) is (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium.
What is the SMILES notation for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The canonical SMILES for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium is C=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y].
What is the InChIKey of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The InChIKey is LTBJAOMSGVNTFF-CNAJMHLNSA-N. The full InChI is InChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1.
What are the key properties of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium has a molecular weight of 430.42 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium is sourced from PubChem (CID 147024301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).