methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate

C22H42O3Si — CID 46187895

IUPACmethyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
SMILESCOC(=O)CC(C)(C)CC[C@H]1C=CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si/c1-16(2)26(17(3)4,18(5)6)25-20-12-10-11-19(20)13-14-22(7,8)15-21(23)24-9/h10-11,16-20H,12-15H2,1-9H3/t19-,20+/m1/s1
InChIKeySVFALIMEWXEBQK-UXHICEINSA-N
MW382.66 g/mol
LogP6.49
Rot. Bonds10

About methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate

methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate (PubChem CID 46187895) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
PubChem CID46187895
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Namemethyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
SMILESCOC(=O)CC(C)(C)CC[C@H]1C=CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si/c1-16(2)26(17(3)4,18(5)6)25-20-12-10-11-19(20)13-14-22(7,8)15-21(23)24-9/h10-11,16-20H,12-15H2,1-9H3/t19-,20+/m1/s1
InChIKeySVFALIMEWXEBQK-UXHICEINSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?
The IUPAC name of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate (CID 46187895) is methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate.
What is the SMILES notation for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?
The canonical SMILES for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate is COC(=O)CC(C)(C)CC[C@H]1C=CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?
The InChIKey is SVFALIMEWXEBQK-UXHICEINSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-16(2)26(17(3)4,18(5)6)25-20-12-10-11-19(20)13-14-22(7,8)15-21(23)24-9/h10-11,16-20H,12-15H2,1-9H3/t19-,20+/m1/s1.
What are the key properties of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?
methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate has a molecular weight of 382.66 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate is sourced from PubChem (CID 46187895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).