2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol

C28H36O4Si — CID 171783208

IUPAC2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1C1OC=CO1
InChIInChI=1S/C28H36O4Si/c1-20(19-29)24-18-25(21(2)26(24)27-30-16-17-31-27)32-33(28(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,21,24-27,29H,1,18-19H2,2-5H3/t21-,24+,25-,26+/m0/s1
InChIKeyZMEAXXFMCPGYKR-XDWXJERXSA-N
MW464.68 g/mol
LogP4.60
Rot. Bonds7

About 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol

2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol (PubChem CID 171783208) has the molecular formula C28H36O4Si and a molecular weight of 464.68 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol
PubChem CID171783208
Molecular FormulaC28H36O4Si
Molecular Weight464.68 g/mol
Exact Mass464.24
IUPAC Name2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol
SMILESC=C(CO)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1C1OC=CO1
InChIInChI=1S/C28H36O4Si/c1-20(19-29)24-18-25(21(2)26(24)27-30-16-17-31-27)32-33(28(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,21,24-27,29H,1,18-19H2,2-5H3/t21-,24+,25-,26+/m0/s1
InChIKeyZMEAXXFMCPGYKR-XDWXJERXSA-N
XLogP4.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol?
The IUPAC name of 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol (CID 171783208) is 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol?
The canonical SMILES for 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol is C=C(CO)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1C1OC=CO1.
What is the InChIKey of 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol?
The InChIKey is ZMEAXXFMCPGYKR-XDWXJERXSA-N. The full InChI is InChI=1S/C28H36O4Si/c1-20(19-29)24-18-25(21(2)26(24)27-30-16-17-31-27)32-33(28(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-17,21,24-27,29H,1,18-19H2,2-5H3/t21-,24+,25-,26+/m0/s1.
What are the key properties of 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol?
2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol has a molecular weight of 464.68 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(1,3-dioxol-2-yl)-3-methylcyclopentyl]prop-2-en-1-ol is sourced from PubChem (CID 171783208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).