propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate

C42H80O6Si3 — CID 45102886

IUPACpropan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@H](C)C[C@@H](CCCC(=O)C[C@H]1C/C(=C/[Si](C)(C)C)C[C@@H](CC(=O)OC(C)C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H80O6Si3/c1-19-39(48-51(17,18)42(9,10)11)33(5)24-23-32(4)25-36(47-50(15,16)41(6,7)8)22-20-21-35(43)28-37-26-34(30-49(12,13)14)27-38(46-37)29-40(44)45-31(2)3/h19,23-24,30-33,36-39H,1,20-22,25-29H2,2-18H3/b24-23+,34-30-/t32-,33-,36+,37+,38-,39-/m0/s1
InChIKeyLKSUCMGYRAMFAE-ACGLSIDQSA-N
MW765.35 g/mol
LogP11.99
Rot. Bonds20

About propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate

propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate (PubChem CID 45102886) has the molecular formula C42H80O6Si3 and a molecular weight of 765.35 g/mol. Its IUPAC name is propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
PubChem CID45102886
Molecular FormulaC42H80O6Si3
Molecular Weight765.35 g/mol
Exact Mass764.53
IUPAC Namepropan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@H](C)C[C@@H](CCCC(=O)C[C@H]1C/C(=C/[Si](C)(C)C)C[C@@H](CC(=O)OC(C)C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H80O6Si3/c1-19-39(48-51(17,18)42(9,10)11)33(5)24-23-32(4)25-36(47-50(15,16)41(6,7)8)22-20-21-35(43)28-37-26-34(30-49(12,13)14)27-38(46-37)29-40(44)45-31(2)3/h19,23-24,30-33,36-39H,1,20-22,25-29H2,2-18H3/b24-23+,34-30-/t32-,33-,36+,37+,38-,39-/m0/s1
InChIKeyLKSUCMGYRAMFAE-ACGLSIDQSA-N
XLogP11.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.35
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate with MolForge

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Related Compounds

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 11318342
(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate (CID 45102886) is propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@H](C)C[C@@H](CCCC(=O)C[C@H]1C/C(=C/[Si](C)(C)C)C[C@@H](CC(=O)OC(C)C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate?
The InChIKey is LKSUCMGYRAMFAE-ACGLSIDQSA-N. The full InChI is InChI=1S/C42H80O6Si3/c1-19-39(48-51(17,18)42(9,10)11)33(5)24-23-32(4)25-36(47-50(15,16)41(6,7)8)22-20-21-35(43)28-37-26-34(30-49(12,13)14)27-38(46-37)29-40(44)45-31(2)3/h19,23-24,30-33,36-39H,1,20-22,25-29H2,2-18H3/b24-23+,34-30-/t32-,33-,36+,37+,38-,39-/m0/s1.
What are the key properties of propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate?
propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate has a molecular weight of 765.35 g/mol, XLogP of 11.99, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate is sourced from PubChem (CID 45102886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).