9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol

C24H42O4Si — CID 91546789

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol
SMILESCC1=CC2C3COC(O)CC3CC(O[Si](C)(C)C(C)(C)C)CC2C2OCCCC12
InChIInChI=1S/C24H42O4Si/c1-15-10-19-20(23-18(15)8-7-9-26-23)13-17(28-29(5,6)24(2,3)4)11-16-12-22(25)27-14-21(16)19/h10,16-23,25H,7-9,11-14H2,1-6H3
InChIKeyLUGONSPIVYYRHZ-UHFFFAOYSA-N
MW422.68 g/mol
LogP5.13
Rot. Bonds2

About 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol

9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol (PubChem CID 91546789) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol
PubChem CID91546789
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol
SMILESCC1=CC2C3COC(O)CC3CC(O[Si](C)(C)C(C)(C)C)CC2C2OCCCC12
InChIInChI=1S/C24H42O4Si/c1-15-10-19-20(23-18(15)8-7-9-26-23)13-17(28-29(5,6)24(2,3)4)11-16-12-22(25)27-14-21(16)19/h10,16-23,25H,7-9,11-14H2,1-6H3
InChIKeyLUGONSPIVYYRHZ-UHFFFAOYSA-N
XLogP5.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 55.13
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'}

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Related Compounds

(3aS,6E,9R,10S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 44185031
[(1R,6S,7S)-1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 101792290
[1-[Tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[2-(oxan-2-yloxy)ethyl]-7-bicyclo[4.1.0]hept-3-enyl]methanol
CID 134835369
(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 134942380
(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134976650
(1R,7R,8R,8aS)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134978486
(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(oxan-2-yloxy)oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 14863801
(Z,2S,3R,4S,8S,9R,10R)-9-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,4S,5S)-2,5-dimethyl-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2,4,6,8-tetramethylundec-5-en-1-ol
CID 59678389
[(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
CID 11167282
[(1R,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]methanol
CID 11798448
3-[(1S,4aR,5S,6R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-5-[2-(oxan-2-yloxy)ethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
CID 11827124
(E,2R)-6-[(2R,3S,6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,4-dimethylhex-4-en-1-ol
CID 14431463

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol (CID 91546789) is 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol is CC1=CC2C3COC(O)CC3CC(O[Si](C)(C)C(C)(C)C)CC2C2OCCCC12.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol?
The InChIKey is LUGONSPIVYYRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4Si/c1-15-10-19-20(23-18(15)8-7-9-26-23)13-17(28-29(5,6)24(2,3)4)11-16-12-22(25)27-14-21(16)19/h10,16-23,25H,7-9,11-14H2,1-6H3.
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol?
9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol has a molecular weight of 422.68 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-18-methyl-4,13-dioxatetracyclo[9.8.0.02,7.012,17]nonadec-18-en-5-ol is sourced from PubChem (CID 91546789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).