3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol

C46H86O6Si3 — CID 68711307

IUPAC3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol
SMILESC=C(CC(C)CC1CC=CC(CCO[Si](C)(C)C(C)(C)C)O1)CC(C=CCC(O)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O6Si3/c1-35-27-29-48-39(32-35)25-26-43(52-55(17,18)46(10,11)12)42(47)24-20-23-41(51-54(15,16)45(7,8)9)34-37(3)31-36(2)33-40-22-19-21-38(50-40)28-30-49-53(13,14)44(4,5)6/h19-21,23,25-27,36,38-43,47H,3,22,24,28-34H2,1-2,4-18H3
InChIKeyGIKBXVAGUHRMTR-UHFFFAOYSA-N
MW819.45 g/mol
LogP12.85
Rot. Bonds20

About 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol

3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol (PubChem CID 68711307) has the molecular formula C46H86O6Si3 and a molecular weight of 819.45 g/mol. Its IUPAC name is 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol.

Molecular Properties

Compound Name3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol
PubChem CID68711307
Molecular FormulaC46H86O6Si3
Molecular Weight819.45 g/mol
Exact Mass818.57
IUPAC Name3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol
SMILESC=C(CC(C)CC1CC=CC(CCO[Si](C)(C)C(C)(C)C)O1)CC(C=CCC(O)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H86O6Si3/c1-35-27-29-48-39(32-35)25-26-43(52-55(17,18)46(10,11)12)42(47)24-20-23-41(51-54(15,16)45(7,8)9)34-37(3)31-36(2)33-40-22-19-21-38(50-40)28-30-49-53(13,14)44(4,5)6/h19-21,23,25-27,36,38-43,47H,3,22,24,28-34H2,1-2,4-18H3
InChIKeyGIKBXVAGUHRMTR-UHFFFAOYSA-N
XLogP12.85
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.45
LogP ≤ 512.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol?
The IUPAC name of 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol (CID 68711307) is 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol.
What is the SMILES notation for 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol?
The canonical SMILES for 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol is C=C(CC(C)CC1CC=CC(CCO[Si](C)(C)C(C)(C)C)O1)CC(C=CCC(O)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol?
The InChIKey is GIKBXVAGUHRMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O6Si3/c1-35-27-29-48-39(32-35)25-26-43(52-55(17,18)46(10,11)12)42(47)24-20-23-41(51-54(15,16)45(7,8)9)34-37(3)31-36(2)33-40-22-19-21-38(50-40)28-30-49-53(13,14)44(4,5)6/h19-21,23,25-27,36,38-43,47H,3,22,24,28-34H2,1-2,4-18H3.
What are the key properties of 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol?
3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol has a molecular weight of 819.45 g/mol, XLogP of 12.85, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol is sourced from PubChem (CID 68711307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).