(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one

C26H50O3Si — CID 177456760

IUPAC(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one
SMILESC=C1C[C@H](C)CCOC(=O)CCCCCCCCC1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H50O3Si/c1-20(2)30(21(3)4,22(5)6)29-25-15-13-11-9-10-12-14-16-26(27)28-18-17-23(7)19-24(25)8/h20-23,25H,8-19H2,1-7H3/t23-,25?/m1/s1
InChIKeyYSQTXSHQFRMUNH-XQZUBTRRSA-N
MW438.77 g/mol
LogP8.20
Rot. Bonds5

About (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one

(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one (PubChem CID 177456760) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one
PubChem CID177456760
Molecular FormulaC26H50O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one
SMILESC=C1C[C@H](C)CCOC(=O)CCCCCCCCC1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H50O3Si/c1-20(2)30(21(3)4,22(5)6)29-25-15-13-11-9-10-12-14-16-26(27)28-18-17-23(7)19-24(25)8/h20-23,25H,8-19H2,1-7H3/t23-,25?/m1/s1
InChIKeyYSQTXSHQFRMUNH-XQZUBTRRSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 58.20
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'}

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Related Compounds

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
CID 10319408
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
diethyl 2-[(3E)-3-(trimethylsilylmethylidene)nonan-2-yl]propanedioate
CID 10992304
ethyl (5E)-4-methyl-5-(trimethylsilyloxymethylidene)heptanoate
CID 13265454
(5S,6S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 16069439
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
(5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoic acid
CID 134867138
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
ethyl (1R,2R,3R)-2-(2-methylprop-2-enyl)-3-[4-tri(propan-2-yl)silyloxybutyl]cyclopropane-1-carboxylate
CID 138979451
Methyl 10-methylidene-12-tri(propan-2-yloxy)silyldodecanoate
CID 176427899
15-Isopropenyl-3-(trimethylsilyl)oxacyclopentadecan-2-one
CID 552374
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
CID 10586941

Frequently Asked Questions

What is the IUPAC name of (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one?
The IUPAC name of (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one (CID 177456760) is (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one.
What is the SMILES notation for (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one?
The canonical SMILES for (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one is C=C1C[C@H](C)CCOC(=O)CCCCCCCCC1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one?
The InChIKey is YSQTXSHQFRMUNH-XQZUBTRRSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-20(2)30(21(3)4,22(5)6)29-25-15-13-11-9-10-12-14-16-26(27)28-18-17-23(7)19-24(25)8/h20-23,25H,8-19H2,1-7H3/t23-,25?/m1/s1.
What are the key properties of (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one?
(14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one has a molecular weight of 438.77 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-methyl-12-methylidene-11-tri(propan-2-yl)silyloxy-oxacyclohexadecan-2-one is sourced from PubChem (CID 177456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).