trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate

C21H40O5Si — CID 154707337

IUPACtrans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
SMILESC=C1[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(CC(O)CO)C(=O)OC
InChIInChI=1S/C21H40O5Si/c1-14(2)27(15(3)4,16(5)6)26-13-18-9-10-21(17(18)7,20(24)25-8)11-19(23)12-22/h14-16,18-19,22-23H,7,9-13H2,1-6,8H3/t18-,19?,21+/m0/s1
InChIKeyGLZRXKRFRZNCGN-OWJBEEKMSA-N
MW400.63 g/mol
LogP4.05
Rot. Bonds10

About trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate

trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate (PubChem CID 154707337) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
PubChem CID154707337
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Nametrans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate
SMILESC=C1[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(CC(O)CO)C(=O)OC
InChIInChI=1S/C21H40O5Si/c1-14(2)27(15(3)4,16(5)6)26-13-18-9-10-21(17(18)7,20(24)25-8)11-19(23)12-22/h14-16,18-19,22-23H,7,9-13H2,1-6,8H3/t18-,19?,21+/m0/s1
InChIKeyGLZRXKRFRZNCGN-OWJBEEKMSA-N
XLogP4.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate (CID 154707337) is trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate is C=C1[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)CC[C@]1(CC(O)CO)C(=O)OC.
What is the InChIKey of trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?
The InChIKey is GLZRXKRFRZNCGN-OWJBEEKMSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-14(2)27(15(3)4,16(5)6)26-13-18-9-10-21(17(18)7,20(24)25-8)11-19(23)12-22/h14-16,18-19,22-23H,7,9-13H2,1-6,8H3/t18-,19?,21+/m0/s1.
What are the key properties of trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate?
trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate has a molecular weight of 400.63 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-1-(2,3-dihydroxypropyl)-2-methylidene-3-[tri(propan-2-yl)silyloxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 154707337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).