methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate

C29H50O6Si — CID 90757975

IUPACmethyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate
SMILESCC[Si](CC)(CC)OC1CO[C@H](C=CC(OC2CCCCO2)C2CCCCC2)[C@@H]1CC=CC(=O)OC
InChIInChI=1S/C29H50O6Si/c1-5-36(6-2,7-3)35-27-22-33-26(24(27)16-13-17-28(30)31-4)20-19-25(23-14-9-8-10-15-23)34-29-18-11-12-21-32-29/h13,17,19-20,23-27,29H,5-12,14-16,18,21-22H2,1-4H3/t24-,25?,26+,27?,29?/m0/s1
InChIKeyHPKRQUBRUHANOI-LZBXQSRESA-N
MW522.80 g/mol
LogP6.56
Rot. Bonds13

About methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate

methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate (PubChem CID 90757975) has the molecular formula C29H50O6Si and a molecular weight of 522.80 g/mol. Its IUPAC name is methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate
PubChem CID90757975
Molecular FormulaC29H50O6Si
Molecular Weight522.80 g/mol
Exact Mass522.34
IUPAC Namemethyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate
SMILESCC[Si](CC)(CC)OC1CO[C@H](C=CC(OC2CCCCO2)C2CCCCC2)[C@@H]1CC=CC(=O)OC
InChIInChI=1S/C29H50O6Si/c1-5-36(6-2,7-3)35-27-22-33-26(24(27)16-13-17-28(30)31-4)20-19-25(23-14-9-8-10-15-23)34-29-18-11-12-21-32-29/h13,17,19-20,23-27,29H,5-12,14-16,18,21-22H2,1-4H3/t24-,25?,26+,27?,29?/m0/s1
InChIKeyHPKRQUBRUHANOI-LZBXQSRESA-N
XLogP6.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 56.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate?
The IUPAC name of methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate (CID 90757975) is methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate.
What is the SMILES notation for methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate?
The canonical SMILES for methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate is CC[Si](CC)(CC)OC1CO[C@H](C=CC(OC2CCCCO2)C2CCCCC2)[C@@H]1CC=CC(=O)OC.
What is the InChIKey of methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate?
The InChIKey is HPKRQUBRUHANOI-LZBXQSRESA-N. The full InChI is InChI=1S/C29H50O6Si/c1-5-36(6-2,7-3)35-27-22-33-26(24(27)16-13-17-28(30)31-4)20-19-25(23-14-9-8-10-15-23)34-29-18-11-12-21-32-29/h13,17,19-20,23-27,29H,5-12,14-16,18,21-22H2,1-4H3/t24-,25?,26+,27?,29?/m0/s1.
What are the key properties of methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate?
methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate has a molecular weight of 522.80 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S)-2-[3-cyclohexyl-3-(oxan-2-yloxy)prop-1-enyl]-4-triethylsilyloxyoxolan-3-yl]but-2-enoate is sourced from PubChem (CID 90757975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).