(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde

C19H32O2Si — CID 164674455

IUPAC(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12
InChIInChI=1S/C19H32O2Si/c1-13-8-10-15-17(21-22(6,7)19(3,4)5)11-9-14(2)18(15)16(13)12-20/h8,10,12-13,15-18H,2,9,11H2,1,3-7H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyOZJSKMCYFYNJSZ-FUJDEKNSSA-N
MW320.55 g/mol
LogP4.98
Rot. Bonds3

About (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde

(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 164674455) has the molecular formula C19H32O2Si and a molecular weight of 320.55 g/mol. Its IUPAC name is (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID164674455
Molecular FormulaC19H32O2Si
Molecular Weight320.55 g/mol
Exact Mass320.22
IUPAC Name(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12
InChIInChI=1S/C19H32O2Si/c1-13-8-10-15-17(21-22(6,7)19(3,4)5)11-9-14(2)18(15)16(13)12-20/h8,10,12-13,15-18H,2,9,11H2,1,3-7H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyOZJSKMCYFYNJSZ-FUJDEKNSSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.98
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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Related Compounds

(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 75045772
(2S)-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2-carbaldehyde
CID 168819907
(1R,2R,3R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 11327996
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(1R,2S,3S,4R,5R,7R,9R,11S,12S,15R)-8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124820228
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
8-[tert-butyl(dimethyl)silyl]oxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 12574465
tert-butyl-dimethyl-[[(1R,8R,13R)-2-oxa-3-azatricyclo[6.4.1.04,13]trideca-3,11-dien-9-yl]oxy]silane
CID 11822969
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde (CID 164674455) is (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde is C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C=C[C@H](C)[C@H](C=O)[C@@H]12.
What is the InChIKey of (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is OZJSKMCYFYNJSZ-FUJDEKNSSA-N. The full InChI is InChI=1S/C19H32O2Si/c1-13-8-10-15-17(21-22(6,7)19(3,4)5)11-9-14(2)18(15)16(13)12-20/h8,10,12-13,15-18H,2,9,11H2,1,3-7H3/t13-,15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde?
(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 320.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 164674455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).