(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one

C28H50O3Si — CID 10928680

IUPAC(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
SMILESCOC/C1=C(\C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/CCC(=O)CC1
InChIInChI=1S/C28H50O3Si/c1-21(2)32(22(3)4,23(5)6)31-28-19-16-24(7)26(20-30-9)17-18-27(29)15-13-11-10-12-14-25(28)8/h10-12,14,21-23,25,28H,13,15-20H2,1-9H3/b11-10+,14-12+,26-24+/t25-,28-/m0/s1
InChIKeyNAEJDXTWWIKXRG-NOWGKHAWSA-N
MW462.79 g/mol
LogP8.18
Rot. Bonds7

About (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one

(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one (PubChem CID 10928680) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one.

Molecular Properties

Compound Name(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
PubChem CID10928680
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Name(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
SMILESCOC/C1=C(\C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/CCC(=O)CC1
InChIInChI=1S/C28H50O3Si/c1-21(2)32(22(3)4,23(5)6)31-28-19-16-24(7)26(20-30-9)17-18-27(29)15-13-11-10-12-14-25(28)8/h10-12,14,21-23,25,28H,13,15-20H2,1-9H3/b11-10+,14-12+,26-24+/t25-,28-/m0/s1
InChIKeyNAEJDXTWWIKXRG-NOWGKHAWSA-N
XLogP8.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one with MolForge

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Related Compounds

(4E,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
CID 10551465
(4Z,6E,8S,9S,12E)-13-(hydroxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one
CID 10599607
(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
CID 10864902
(4R,5S,11S,12R,13E,15E)-17-[tert-butyl(dimethyl)silyl]oxy-5,11,15-trimethyl-4,12-bis(triethylsilyloxy)heptadeca-1,13,15-trien-8-one
CID 49793448

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The IUPAC name of (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one (CID 10928680) is (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one.
What is the SMILES notation for (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The canonical SMILES for (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one is COC/C1=C(\C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/CCC(=O)CC1.
What is the InChIKey of (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
The InChIKey is NAEJDXTWWIKXRG-NOWGKHAWSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-21(2)32(22(3)4,23(5)6)31-28-19-16-24(7)26(20-30-9)17-18-27(29)15-13-11-10-12-14-25(28)8/h10-12,14,21-23,25,28H,13,15-20H2,1-9H3/b11-10+,14-12+,26-24+/t25-,28-/m0/s1.
What are the key properties of (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one?
(4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one has a molecular weight of 462.79 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8S,9S,12E)-13-(methoxymethyl)-8,12-dimethyl-9-tri(propan-2-yl)silyloxycyclopentadeca-4,6,12-trien-1-one is sourced from PubChem (CID 10928680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).