(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde

C20H36O2Si — CID 142416104

IUPAC(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde
SMILESC=CC[C@@]1(C=O)C[C@@H](C(=C)C)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-9-12-20(15-21)13-17(16(2)3)10-11-18(20)14-22-23(7,8)19(4,5)6/h9,15,17-18H,1-2,10-14H2,3-8H3/t17-,18+,20-/m0/s1
InChIKeyKDHGTCJQFOLAJC-NSHGMRRFSA-N
MW336.59 g/mol
LogP5.76
Rot. Bonds7

About (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde

(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde (PubChem CID 142416104) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde
PubChem CID142416104
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde
SMILESC=CC[C@@]1(C=O)C[C@@H](C(=C)C)CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-9-12-20(15-21)13-17(16(2)3)10-11-18(20)14-22-23(7,8)19(4,5)6/h9,15,17-18H,1-2,10-14H2,3-8H3/t17-,18+,20-/m0/s1
InChIKeyKDHGTCJQFOLAJC-NSHGMRRFSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde?
The IUPAC name of (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde (CID 142416104) is (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde is C=CC[C@@]1(C=O)C[C@@H](C(=C)C)CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde?
The InChIKey is KDHGTCJQFOLAJC-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-9-12-20(15-21)13-17(16(2)3)10-11-18(20)14-22-23(7,8)19(4,5)6/h9,15,17-18H,1-2,10-14H2,3-8H3/t17-,18+,20-/m0/s1.
What are the key properties of (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde?
(1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-1-prop-2-enylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 142416104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).