trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde

C22H40O3Si — CID 162397723

IUPACtrans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde
SMILESCC(C)[Si](O[C@H]1C[C@](C)([C@H]2CC(C)(C)C[C@H]2C=O)C1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H40O3Si/c1-14(2)26(15(3)4,16(5)6)25-19-12-22(9,20(19)24)18-11-21(7,8)10-17(18)13-23/h13-19H,10-12H2,1-9H3/t17-,18-,19-,22+/m0/s1
InChIKeyOIBYMQHDOROMTC-ZVVDCOBXSA-N
MW380.65 g/mol
LogP5.78
Rot. Bonds7

About trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde

trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde (PubChem CID 162397723) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde
PubChem CID162397723
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nametrans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde
SMILESCC(C)[Si](O[C@H]1C[C@](C)([C@H]2CC(C)(C)C[C@H]2C=O)C1=O)(C(C)C)C(C)C
InChIInChI=1S/C22H40O3Si/c1-14(2)26(15(3)4,16(5)6)25-19-12-22(9,20(19)24)18-11-21(7,8)10-17(18)13-23/h13-19H,10-12H2,1-9H3/t17-,18-,19-,22+/m0/s1
InChIKeyOIBYMQHDOROMTC-ZVVDCOBXSA-N
XLogP5.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde (CID 162397723) is trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde is CC(C)[Si](O[C@H]1C[C@](C)([C@H]2CC(C)(C)C[C@H]2C=O)C1=O)(C(C)C)C(C)C.
What is the InChIKey of trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde?
The InChIKey is OIBYMQHDOROMTC-ZVVDCOBXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-14(2)26(15(3)4,16(5)6)25-19-12-22(9,20(19)24)18-11-21(7,8)10-17(18)13-23/h13-19H,10-12H2,1-9H3/t17-,18-,19-,22+/m0/s1.
What are the key properties of trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde?
trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde has a molecular weight of 380.65 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-4,4-dimethyl-2-[(1R,3S)-1-methyl-2-oxo-3-tri(propan-2-yl)silyloxycyclobutyl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 162397723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).