[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol

C23H46O4Si2 — CID 154707123

IUPAC[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO)CC=CC[C@]12CO
InChIInChI=1S/C23H46O4Si2/c1-20(2,3)28(7,8)26-18-15-19(27-29(9,10)21(4,5)6)23(17-25)14-12-11-13-22(18,23)16-24/h11-12,18-19,24-25H,13-17H2,1-10H3/t18-,19+,22-,23+
InChIKeyMUPOUNZQBCMCAW-PVTAMDAMSA-N
MW442.79 g/mol
LogP5.48
Rot. Bonds6

About [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol

[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol (PubChem CID 154707123) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol.

Molecular Properties

Compound Name[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol
PubChem CID154707123
Molecular FormulaC23H46O4Si2
Molecular Weight442.79 g/mol
Exact Mass442.29
IUPAC Name[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO)CC=CC[C@]12CO
InChIInChI=1S/C23H46O4Si2/c1-20(2,3)28(7,8)26-18-15-19(27-29(9,10)21(4,5)6)23(17-25)14-12-11-13-22(18,23)16-24/h11-12,18-19,24-25H,13-17H2,1-10H3/t18-,19+,22-,23+
InChIKeyMUPOUNZQBCMCAW-PVTAMDAMSA-N
XLogP5.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol?
The IUPAC name of [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol (CID 154707123) is [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol.
What is the SMILES notation for [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol?
The canonical SMILES for [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(CO)CC=CC[C@]12CO.
What is the InChIKey of [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol?
The InChIKey is MUPOUNZQBCMCAW-PVTAMDAMSA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-20(2,3)28(7,8)26-18-15-19(27-29(9,10)21(4,5)6)23(17-25)14-12-11-13-22(18,23)16-24/h11-12,18-19,24-25H,13-17H2,1-10H3/t18-,19+,22-,23+.
What are the key properties of [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol?
[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol has a molecular weight of 442.79 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol is sourced from PubChem (CID 154707123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).