(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol

C25H50O4Si2 — CID 102023845

IUPAC(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]12CC(O)C(O)C=C1CCCC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-23(2,3)30(7,8)28-16-12-15-25-18-21(27)20(26)17-19(25)13-11-14-22(25)29-31(9,10)24(4,5)6/h17,20-22,26-27H,11-16,18H2,1-10H3/t20?,21?,22?,25-/m0/s1
InChIKeyPJGMRKFUIWHQHQ-DJYNTIJESA-N
MW470.84 g/mol
LogP6.40
Rot. Bonds7

About (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol

(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (PubChem CID 102023845) has the molecular formula C25H50O4Si2 and a molecular weight of 470.84 g/mol. Its IUPAC name is (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol.

Molecular Properties

Compound Name(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
PubChem CID102023845
Molecular FormulaC25H50O4Si2
Molecular Weight470.84 g/mol
Exact Mass470.32
IUPAC Name(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@]12CC(O)C(O)C=C1CCCC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-23(2,3)30(7,8)28-16-12-15-25-18-21(27)20(26)17-19(25)13-11-14-22(25)29-31(9,10)24(4,5)6/h17,20-22,26-27H,11-16,18H2,1-10H3/t20?,21?,22?,25-/m0/s1
InChIKeyPJGMRKFUIWHQHQ-DJYNTIJESA-N
XLogP6.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11426466
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 10760343
(1S)-1-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]ethane-1,2-diol
CID 101743209
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
CID 134865796
3-([tert-Butyl(dimethyl)silyl]oxy)-7-isopropenyl-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-2-naphthalenol
CID 554922
(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11794461
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexylidene]ethanol
CID 58672951
trans-(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethylidene)-1-methylcyclohexan-1-ol
CID 58673046
2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 66750404
(1S,3R,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)cyclohexane-1,3-diol
CID 71168206
2-[4,8-Bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 77225852

Frequently Asked Questions

What is the IUPAC name of (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The IUPAC name of (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (CID 102023845) is (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol.
What is the SMILES notation for (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The canonical SMILES for (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol is CC(C)(C)[Si](C)(C)OCCC[C@]12CC(O)C(O)C=C1CCCC2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The InChIKey is PJGMRKFUIWHQHQ-DJYNTIJESA-N. The full InChI is InChI=1S/C25H50O4Si2/c1-23(2,3)30(7,8)28-16-12-15-25-18-21(27)20(26)17-19(25)13-11-14-22(25)29-31(9,10)24(4,5)6/h17,20-22,26-27H,11-16,18H2,1-10H3/t20?,21?,22?,25-/m0/s1.
What are the key properties of (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
(8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol has a molecular weight of 470.84 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol is sourced from PubChem (CID 102023845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).