methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate

C30H56O5Si2 — CID 135025115

IUPACmethyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O5Si2/c1-20(34-36(10,11)29(3,4)5)14-15-22-16-17-24-26(23(22)18-19-25(31)33-9)27(32)21(2)28(24)35-37(12,13)30(6,7)8/h16-24,26-28,32H,14-15H2,1-13H3/b19-18+/t20?,21-,22-,23+,24+,26-,27-,28+/m1/s1
InChIKeyOEMIZKHIMBHCSS-DRBLFWJHSA-N
MW552.95 g/mol
LogP7.34
Rot. Bonds9

About methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate

methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate (PubChem CID 135025115) has the molecular formula C30H56O5Si2 and a molecular weight of 552.95 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
PubChem CID135025115
Molecular FormulaC30H56O5Si2
Molecular Weight552.95 g/mol
Exact Mass552.37
IUPAC Namemethyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O5Si2/c1-20(34-36(10,11)29(3,4)5)14-15-22-16-17-24-26(23(22)18-19-25(31)33-9)27(32)21(2)28(24)35-37(12,13)30(6,7)8/h16-24,26-28,32H,14-15H2,1-13H3/b19-18+/t20?,21-,22-,23+,24+,26-,27-,28+/m1/s1
InChIKeyOEMIZKHIMBHCSS-DRBLFWJHSA-N
XLogP7.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362986
methyl (E)-3-[(1R,2S,3S,3aR,4S,5R,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate
CID 134918735
methyl 7-[(1R,2R,3R,5S)-2-(4-cyclohex-3-en-1-yl-3-hydroxybutyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 53904567
propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate
CID 57054765
methyl 7-[(2R,3S)-3-butoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
CID 57072337
propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate
CID 57159943
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate
CID 57226139
methyl 7-[(2R,3S)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-1-methoxycyclopentyl]hept-2-enoate
CID 57243495
methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
CID 57256086
methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate
CID 57258313
methyl 7-[(3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-2-enoate
CID 67584402
(E)-7-[(2R,3R,5S)-2-[(E)-3-ethoxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-2-enoic acid
CID 67733339

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate (CID 135025115) is methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1[C@H]2[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@H]1CCC(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
The InChIKey is OEMIZKHIMBHCSS-DRBLFWJHSA-N. The full InChI is InChI=1S/C30H56O5Si2/c1-20(34-36(10,11)29(3,4)5)14-15-22-16-17-24-26(23(22)18-19-25(31)33-9)27(32)21(2)28(24)35-37(12,13)30(6,7)8/h16-24,26-28,32H,14-15H2,1-13H3/b19-18+/t20?,21-,22-,23+,24+,26-,27-,28+/m1/s1.
What are the key properties of methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate?
methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate has a molecular weight of 552.95 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2R,3S,3aR,4S,5R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-hydroxy-2-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]prop-2-enoate is sourced from PubChem (CID 135025115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).