[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate

C46H75F6O8PSi2 — CID 87545376

IUPAC[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate
SMILESC=C(CC(C)CC1CC=CC(CC=O)O1)CC(C=CCC(OC(=O)CP(=O)(CC(F)(F)F)CC(F)(F)F)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H75F6O8PSi2/c1-33-23-25-56-37(27-33)20-21-41(60-63(12,13)44(7,8)9)40(58-42(54)30-61(55,31-45(47,48)49)32-46(50,51)52)19-15-18-39(59-62(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(57-38)22-24-53/h14-16,18,20-21,23-24,34,36-41H,3,17,19,22,25-32H2,1-2,4-13H3
InChIKeyORVUWEHCQIDAEH-UHFFFAOYSA-N
MW957.23 g/mol
LogP13.07
Rot. Bonds23

About [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate

[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate (PubChem CID 87545376) has the molecular formula C46H75F6O8PSi2 and a molecular weight of 957.23 g/mol. Its IUPAC name is [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate.

Molecular Properties

Compound Name[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate
PubChem CID87545376
Molecular FormulaC46H75F6O8PSi2
Molecular Weight957.23 g/mol
Exact Mass956.46
IUPAC Name[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate
SMILESC=C(CC(C)CC1CC=CC(CC=O)O1)CC(C=CCC(OC(=O)CP(=O)(CC(F)(F)F)CC(F)(F)F)C(C=CC1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C46H75F6O8PSi2/c1-33-23-25-56-37(27-33)20-21-41(60-63(12,13)44(7,8)9)40(58-42(54)30-61(55,31-45(47,48)49)32-46(50,51)52)19-15-18-39(59-62(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(57-38)22-24-53/h14-16,18,20-21,23-24,34,36-41H,3,17,19,22,25-32H2,1-2,4-13H3
InChIKeyORVUWEHCQIDAEH-UHFFFAOYSA-N
XLogP13.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.23
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate?
The IUPAC name of [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate (CID 87545376) is [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate.
What is the SMILES notation for [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate?
The canonical SMILES for [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate is C=C(CC(C)CC1CC=CC(CC=O)O1)CC(C=CCC(OC(=O)CP(=O)(CC(F)(F)F)CC(F)(F)F)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]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate?
The InChIKey is ORVUWEHCQIDAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75F6O8PSi2/c1-33-23-25-56-37(27-33)20-21-41(60-63(12,13)44(7,8)9)40(58-42(54)30-61(55,31-45(47,48)49)32-46(50,51)52)19-15-18-39(59-62(10,11)43(4,5)6)29-35(3)26-34(2)28-38-17-14-16-36(57-38)22-24-53/h14-16,18,20-21,23-24,34,36-41H,3,17,19,22,25-32H2,1-2,4-13H3.
What are the key properties of [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate?
[3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate has a molecular weight of 957.23 g/mol, XLogP of 13.07, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidene-13-[6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]trideca-1,6-dien-4-yl] 2-[bis(2,2,2-trifluoroethyl)phosphoryl]acetate is sourced from PubChem (CID 87545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).