(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol

C24H42O4Si — CID 89242400

IUPAC(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol
SMILESC=CC(O)C(O)C/C=C/C(O)CC(=C)CC(C)C[C@@H]1CC=CC(C[Si](C)(C)C)O1
InChIInChI=1S/C24H42O4Si/c1-7-23(26)24(27)13-8-10-20(25)15-18(2)14-19(3)16-21-11-9-12-22(28-21)17-29(4,5)6/h7-10,12,19-27H,1-2,11,13-17H2,3-6H3/b10-8+/t19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyXVGWNTCGAOAGSX-GGQUYIESSA-N
MW422.68 g/mol
LogP4.62
Rot. Bonds13

About (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol

(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol (PubChem CID 89242400) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol.

Molecular Properties

Compound Name(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol
PubChem CID89242400
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol
SMILESC=CC(O)C(O)C/C=C/C(O)CC(=C)CC(C)C[C@@H]1CC=CC(C[Si](C)(C)C)O1
InChIInChI=1S/C24H42O4Si/c1-7-23(26)24(27)13-8-10-20(25)15-18(2)14-19(3)16-21-11-9-12-22(28-21)17-29(4,5)6/h7-10,12,19-27H,1-2,11,13-17H2,3-6H3/b10-8+/t19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyXVGWNTCGAOAGSX-GGQUYIESSA-N
XLogP4.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol?
The IUPAC name of (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol (CID 89242400) is (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol.
What is the SMILES notation for (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol?
The canonical SMILES for (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol is C=CC(O)C(O)C/C=C/C(O)CC(=C)CC(C)C[C@@H]1CC=CC(C[Si](C)(C)C)O1.
What is the InChIKey of (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol?
The InChIKey is XVGWNTCGAOAGSX-GGQUYIESSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-7-23(26)24(27)13-8-10-20(25)15-18(2)14-19(3)16-21-11-9-12-22(28-21)17-29(4,5)6/h7-10,12,19-27H,1-2,11,13-17H2,3-6H3/b10-8+/t19?,20?,21-,22?,23?,24?/m0/s1.
What are the key properties of (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol?
(6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol has a molecular weight of 422.68 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-12-methyl-10-methylidene-13-[(2R)-6-(trimethylsilylmethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-diene-3,4,8-triol is sourced from PubChem (CID 89242400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).