tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane

C33H42O5Si — CID 11049887

IUPACtert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane
SMILESCOc1ccc(OC)c2c1C[C@@]1(C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1C
InChIInChI=1S/C33H42O5Si/c1-23-33(38-32(5,6)36-23)21-26-27(34-7)19-20-28(35-8)30(26)29(22-33)37-39(31(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20,23,29H,21-22H2,1-8H3/t23-,29-,33-/m0/s1
InChIKeyACLMYUSCPWZOBC-XKXZHMCDSA-N
MW546.78 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane

tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane (PubChem CID 11049887) has the molecular formula C33H42O5Si and a molecular weight of 546.78 g/mol. Its IUPAC name is tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane
PubChem CID11049887
Molecular FormulaC33H42O5Si
Molecular Weight546.78 g/mol
Exact Mass546.28
IUPAC Nametert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane
SMILESCOc1ccc(OC)c2c1C[C@@]1(C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1C
InChIInChI=1S/C33H42O5Si/c1-23-33(38-32(5,6)36-23)21-26-27(34-7)19-20-28(35-8)30(26)29(22-33)37-39(31(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20,23,29H,21-22H2,1-8H3/t23-,29-,33-/m0/s1
InChIKeyACLMYUSCPWZOBC-XKXZHMCDSA-N
XLogP6.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-one
CID 12039244
(7R)-7-[tert-butyl(diphenyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-one
CID 67092775
tert-butyl-[(3R)-2,2-dimethyloxolan-3-yl]oxy-diphenylsilane
CID 125472963
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
(3aS,4R,6S,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 102191385
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(3aR,5R,6aS)-6-[tert-butyl(diphenyl)silyl]oxy-2',2'-dichloro-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
CID 167678407

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane (CID 11049887) is tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane is COc1ccc(OC)c2c1C[C@@]1(C[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O[C@H]1C.
What is the InChIKey of tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane?
The InChIKey is ACLMYUSCPWZOBC-XKXZHMCDSA-N. The full InChI is InChI=1S/C33H42O5Si/c1-23-33(38-32(5,6)36-23)21-26-27(34-7)19-20-28(35-8)30(26)29(22-33)37-39(31(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-20,23,29H,21-22H2,1-8H3/t23-,29-,33-/m0/s1.
What are the key properties of tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane?
tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane has a molecular weight of 546.78 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1'S,4S,5S)-5',8'-dimethoxy-2,2,5-trimethylspiro[1,3-dioxolane-4,3'-2,4-dihydro-1H-naphthalene]-1'-yl]oxy-diphenylsilane is sourced from PubChem (CID 11049887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).