(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol

C25H46O4Si — CID 11407999

IUPAC(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol
SMILESCC(C)[Si](OCC[C@]1(C)C(O)C=C[C@@]2(C)[C@H]1CCCC21OCCO1)(C(C)C)C(C)C
InChIInChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-15-14-23(7)21-10-9-12-25(27-16-17-28-25)24(21,8)13-11-22(23)26/h11,13,18-22,26H,9-10,12,14-17H2,1-8H3/t21-,22?,23-,24-/m0/s1
InChIKeyPHICGEVYPDLTOT-CNTOOOFYSA-N
MW438.73 g/mol
LogP6.06
Rot. Bonds7

About (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol

(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol (PubChem CID 11407999) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol.

Molecular Properties

Compound Name(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol
PubChem CID11407999
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Name(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol
SMILESCC(C)[Si](OCC[C@]1(C)C(O)C=C[C@@]2(C)[C@H]1CCCC21OCCO1)(C(C)C)C(C)C
InChIInChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-15-14-23(7)21-10-9-12-25(27-16-17-28-25)24(21,8)13-11-22(23)26/h11,13,18-22,26H,9-10,12,14-17H2,1-8H3/t21-,22?,23-,24-/m0/s1
InChIKeyPHICGEVYPDLTOT-CNTOOOFYSA-N
XLogP6.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 10865340
(5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
CID 102276398
(1r,3s,7s,10s,11z,13s,14r)-11-(t-Butyl-dimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-11,15-dien-10-ol
CID 129757540
tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
CID 134937058
(1'S,4'aR,8'aS)-1'-[[(1R,4R,6S)-4-hydroxy-1,6-dimethylcyclohex-2-en-1-yl]methyl]-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydronaphthalene]-1'-ol
CID 166444759
(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
CID 166448492
[(2S,4aS,5R,8aR)-5-(2-methoxyethoxymethoxy)-4a-prop-2-enyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 10386894
(1R,2S,3S,6R,7R,11S,12S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-2,6,9,9,13,13-hexamethyl-8,10,14-trioxatetracyclo[10.2.1.01,6.07,11]pentadec-4-en-3-ol
CID 11430569
[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]methanol
CID 15835239
(1S,4aR,8aS)-4-(hydroxymethyl)-8a-methylspiro[1,2,4a,5,7,8-hexahydronaphthalene-6,2'-1,3-dioxolane]-1-ol
CID 141826379
(4aS,5R,8aR)-5-(2-methoxyethoxymethoxy)-4a-methyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-ol
CID 9970366
(Z)-2-[(4R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]ethenol
CID 9979085

Frequently Asked Questions

What is the IUPAC name of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol?
The IUPAC name of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol (CID 11407999) is (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol.
What is the SMILES notation for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol?
The canonical SMILES for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol is CC(C)[Si](OCC[C@]1(C)C(O)C=C[C@@]2(C)[C@H]1CCCC21OCCO1)(C(C)C)C(C)C.
What is the InChIKey of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol?
The InChIKey is PHICGEVYPDLTOT-CNTOOOFYSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-18(2)30(19(3)4,20(5)6)29-15-14-23(7)21-10-9-12-25(27-16-17-28-25)24(21,8)13-11-22(23)26/h11,13,18-22,26H,9-10,12,14-17H2,1-8H3/t21-,22?,23-,24-/m0/s1.
What are the key properties of (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol?
(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol has a molecular weight of 438.73 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol is sourced from PubChem (CID 11407999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).