(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one

C28H40O4Si — CID 135067260

IUPAC(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one
SMILESC=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/CO)CC1=C
InChIInChI=1S/C28H40O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17,24-25,28-29H,1,3-5,10,13-16,18H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1
InChIKeyQVUFPKKRAFFEID-YEOSYJFCSA-N
MW468.71 g/mol
LogP6.15
Rot. Bonds6

About (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one

(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one (PubChem CID 135067260) has the molecular formula C28H40O4Si and a molecular weight of 468.71 g/mol. Its IUPAC name is (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one.

Molecular Properties

Compound Name(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one
PubChem CID135067260
Molecular FormulaC28H40O4Si
Molecular Weight468.71 g/mol
Exact Mass468.27
IUPAC Name(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one
SMILESC=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/CO)CC1=C
InChIInChI=1S/C28H40O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17,24-25,28-29H,1,3-5,10,13-16,18H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1
InChIKeyQVUFPKKRAFFEID-YEOSYJFCSA-N
XLogP6.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one?
The IUPAC name of (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one (CID 135067260) is (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one.
What is the SMILES notation for (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one?
The canonical SMILES for (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one is C=C1CCC(=O)O[C@H](/C=C/C/C=C(/C(=C)C)[Si](C)(C)C)CC(=C)[C@H]2O[C@@H]2/C=C(/CO)CC1=C.
What is the InChIKey of (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one?
The InChIKey is QVUFPKKRAFFEID-YEOSYJFCSA-N. The full InChI is InChI=1S/C28H40O4Si/c1-19(2)26(33(6,7)8)12-10-9-11-24-16-22(5)28-25(32-28)17-23(18-29)15-21(4)20(3)13-14-27(30)31-24/h9,11-12,17,24-25,28-29H,1,3-5,10,13-16,18H2,2,6-8H3/b11-9+,23-17+,26-12-/t24-,25-,28-/m1/s1.
What are the key properties of (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one?
(1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one has a molecular weight of 468.71 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12E,14R)-12-(hydroxymethyl)-2,9,10-trimethylidene-4-[(1E,4Z)-6-methyl-5-trimethylsilylhepta-1,4,6-trienyl]-5,15-dioxabicyclo[12.1.0]pentadec-12-en-6-one is sourced from PubChem (CID 135067260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).