(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde

C22H38O5Si — CID 71613368

IUPAC(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C=O)C1)OCCO3
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,15-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1
InChIKeyHQYKGXOCRQFUNI-WIRSXHRWSA-N
MW410.63 g/mol
LogP4.06
Rot. Bonds4

About (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde

(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde (PubChem CID 71613368) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde
PubChem CID71613368
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde
SMILESCC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C=O)C1)OCCO3
InChIInChI=1S/C22H38O5Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,15-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1
InChIKeyHQYKGXOCRQFUNI-WIRSXHRWSA-N
XLogP4.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbonitrile
CID 71613479
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
CID 101122248
CID 101122248
CID 101122262
CID 101122262
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde
CID 162416825
tert-butyl (1R,2S,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 101348849
(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
CID 10912025
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The IUPAC name of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde (CID 71613368) is (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde.
What is the SMILES notation for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The canonical SMILES for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde is CC(C)(O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC3(C=C[C@@]2(C=O)C1)OCCO3.
What is the InChIKey of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The InChIKey is HQYKGXOCRQFUNI-WIRSXHRWSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-19(2,3)28(6,7)27-18-12-16(20(4,5)24)13-21(15-23)8-9-22(14-17(18)21)25-10-11-26-22/h8-9,15-18,24H,10-14H2,1-7H3/t16-,17-,18+,21+/m1/s1.
What are the key properties of (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde has a molecular weight of 410.63 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde is sourced from PubChem (CID 71613368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).