2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C21H40O4Si — CID 58304582

IUPAC2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C21H40O4Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,14-19H,13H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1
InChIKeyDKXSKZRXZREOCL-MBGGLHMCSA-N
MW384.63 g/mol
LogP5.33
Rot. Bonds8

About 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 58304582) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID58304582
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C21H40O4Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,14-19H,13H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1
InChIKeyDKXSKZRXZREOCL-MBGGLHMCSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 58304582) is 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CC(/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CC=O.
What is the InChIKey of 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is DKXSKZRXZREOCL-MBGGLHMCSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-15(17(3)25-26(9,10)20(4,5)6)11-12-16(2)19-18(13-14-22)23-21(7,8)24-19/h11-12,14-19H,13H2,1-10H3/b12-11-/t15-,16?,17+,18+,19-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 384.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 58304582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).