methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate

C37H66O10Si — CID 70157036

IUPACmethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H66O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-35,38H,8,10-26H2,1-6H3/t27-,28-,29?,30+,31-,32?,33?,34?,35?/m1/s1
InChIKeyFXVJBCVZBZNUKX-LPQCDWQSSA-N
MW699.01 g/mol
LogP7.03
Rot. Bonds17

About methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate

methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate (PubChem CID 70157036) has the molecular formula C37H66O10Si and a molecular weight of 699.01 g/mol. Its IUPAC name is methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate.

Molecular Properties

Compound Namemethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate
PubChem CID70157036
Molecular FormulaC37H66O10Si
Molecular Weight699.01 g/mol
Exact Mass698.44
IUPAC Namemethyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate
SMILESCOC(=O)C(OC1CCCCO1)C(O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C37H66O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-35,38H,8,10-26H2,1-6H3/t27-,28-,29?,30+,31-,32?,33?,34?,35?/m1/s1
InChIKeyFXVJBCVZBZNUKX-LPQCDWQSSA-N
XLogP7.03
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.01
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate with MolForge

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Related Compounds

(Z)-8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]oct-6-en-2-one
CID 70157877
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
CID 154128788
(Z)-9-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 59958215
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937628
CID 86757020
CID 86757020
4-[(1R,2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]butan-1-ol
CID 14410088
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl] 2-methylpropanoate
CID 70570234

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate?
The IUPAC name of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate (CID 70157036) is methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate.
What is the SMILES notation for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate?
The canonical SMILES for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate is COC(=O)C(OC1CCCCO1)C(O)CCCC=CC[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate?
The InChIKey is FXVJBCVZBZNUKX-LPQCDWQSSA-N. The full InChI is InChI=1S/C37H66O10Si/c1-37(2,3)48(5,6)44-26-28-27(30(45-32-19-11-14-22-41-32)25-31(28)46-33-20-12-15-23-42-33)17-9-7-8-10-18-29(38)35(36(39)40-4)47-34-21-13-16-24-43-34/h7,9,27-35,38H,8,10-26H2,1-6H3/t27-,28-,29?,30+,31-,32?,33?,34?,35?/m1/s1.
What are the key properties of methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate?
methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate has a molecular weight of 699.01 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-3-hydroxy-2-(oxan-2-yloxy)non-7-enoate is sourced from PubChem (CID 70157036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).