(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde

C16H32O3Si — CID 11695128

IUPAC(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)[C@H](C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-11-12-8-9-14(18)16(4,5)13(12)10-17/h10,12-14,18H,8-9,11H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyFJKZPNRUSDZOBN-MCIONIFRSA-N
MW300.51 g/mol
LogP3.62
Rot. Bonds4

About (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde

(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde (PubChem CID 11695128) has the molecular formula C16H32O3Si and a molecular weight of 300.51 g/mol. Its IUPAC name is (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde
PubChem CID11695128
Molecular FormulaC16H32O3Si
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Name(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde
SMILESCC1(C)[C@H](C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1O
InChIInChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-11-12-8-9-14(18)16(4,5)13(12)10-17/h10,12-14,18H,8-9,11H2,1-7H3/t12-,13-,14+/m1/s1
InChIKeyFJKZPNRUSDZOBN-MCIONIFRSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
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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Related Compounds

(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
CID 11393250
(4aS,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11210865
(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8,8,8-trideuterio-7-hydroxy-3-methyl-2-(trideuteriomethyl)octanal
CID 87627634
(4S,4aS,7S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 10246654
(4S,4aS,7S,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 10336527
methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate
CID 10593587
3-[Tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2,6-trimethylcyclohexane-1-carbaldehyde
CID 11120141
ethyl (1R,2R,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-2-(triethylsilyloxymethyl)cyclohexane-1-carboxylate
CID 71479760
(4S,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 125113885

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde?
The IUPAC name of (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde (CID 11695128) is (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde is CC1(C)[C@H](C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]1O.
What is the InChIKey of (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde?
The InChIKey is FJKZPNRUSDZOBN-MCIONIFRSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-15(2,3)20(6,7)19-11-12-8-9-14(18)16(4,5)13(12)10-17/h10,12-14,18H,8-9,11H2,1-7H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde?
(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde has a molecular weight of 300.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 11695128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).