(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde

C32H42O4Si — CID 135030835

IUPAC(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde
SMILESC=C[C@@H]1[C@@H](C=O)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1
InChIInChI=1S/C32H42O4Si/c1-8-27-28(20-33)23(2)19-29(30(27)24-21-34-32(6,7)35-22-24)36-37(31(3,4)5,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h8-20,23-24,27-28,30H,1,21-22H2,2-7H3/t23-,27-,28+,30-/m1/s1
InChIKeyKTBQCEZTDIHLMW-TXNVUUISSA-N
MW518.77 g/mol
LogP5.73
Rot. Bonds7

About (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde

(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde (PubChem CID 135030835) has the molecular formula C32H42O4Si and a molecular weight of 518.77 g/mol. Its IUPAC name is (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde
PubChem CID135030835
Molecular FormulaC32H42O4Si
Molecular Weight518.77 g/mol
Exact Mass518.29
IUPAC Name(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde
SMILESC=C[C@@H]1[C@@H](C=O)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1
InChIInChI=1S/C32H42O4Si/c1-8-27-28(20-33)23(2)19-29(30(27)24-21-34-32(6,7)35-22-24)36-37(31(3,4)5,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h8-20,23-24,27-28,30H,1,21-22H2,2-7H3/t23-,27-,28+,30-/m1/s1
InChIKeyKTBQCEZTDIHLMW-TXNVUUISSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 55.73
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 (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde (CID 135030835) is (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde is C=C[C@@H]1[C@@H](C=O)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1.
What is the InChIKey of (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is KTBQCEZTDIHLMW-TXNVUUISSA-N. The full InChI is InChI=1S/C32H42O4Si/c1-8-27-28(20-33)23(2)19-29(30(27)24-21-34-32(6,7)35-22-24)36-37(31(3,4)5,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h8-20,23-24,27-28,30H,1,21-22H2,2-7H3/t23-,27-,28+,30-/m1/s1.
What are the key properties of (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde?
(1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 518.77 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 135030835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).