(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol

C25H52O3Si3 — CID 132916381

IUPAC(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CC2=C([Si](C)(C)C)[C@H](O)C[C@H]2C1
InChIInChI=1S/C25H52O3Si3/c1-23(2,3)30(10,11)27-17-25(18-28-31(12,13)24(4,5)6)15-19-14-21(26)22(20(19)16-25)29(7,8)9/h19,21,26H,14-18H2,1-13H3/t19-,21+/m0/s1
InChIKeyCBSQKTWIKUSNSE-PZJWPPBQSA-N
MW484.95 g/mol
LogP7.36
Rot. Bonds7

About (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol

(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol (PubChem CID 132916381) has the molecular formula C25H52O3Si3 and a molecular weight of 484.95 g/mol. Its IUPAC name is (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
PubChem CID132916381
Molecular FormulaC25H52O3Si3
Molecular Weight484.95 g/mol
Exact Mass484.32
IUPAC Name(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
SMILESCC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CC2=C([Si](C)(C)C)[C@H](O)C[C@H]2C1
InChIInChI=1S/C25H52O3Si3/c1-23(2,3)30(10,11)27-17-25(18-28-31(12,13)24(4,5)6)15-19-14-21(26)22(20(19)16-25)29(7,8)9/h19,21,26H,14-18H2,1-13H3/t19-,21+/m0/s1
InChIKeyCBSQKTWIKUSNSE-PZJWPPBQSA-N
XLogP7.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
tert-butyl-chloro-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol;[1-(hydroxymethyl)cyclopropyl]methanol
CID 158962820
tert-butyl-dimethyl-[(1-prop-2-ynylcyclobutyl)methoxy]silane
CID 165342832
tert-butyl-dimethyl-[(7-methylidene-1-azatricyclo[4.3.0.02,4]nonan-6-yl)methoxy]silane
CID 167494918
tert-butyl-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl]methoxy]-dimethylsilane
CID 11710579
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylidenespiro[2,3,3a,7-tetrahydro-1H-indene-5,1'-cyclopropane]-4-one
CID 11034576
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl [1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanesulfonate
CID 175541314
(3aS,4R,5aS,9S)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-1,2,3,4,5,5a,8,9-octahydrocyclopenta[i]inden-9-ol
CID 102366997
(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 150471804
(1S,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-ol
CID 11033877

Frequently Asked Questions

What is the IUPAC name of (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The IUPAC name of (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol (CID 132916381) is (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol.
What is the SMILES notation for (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The canonical SMILES for (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol is CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)CC2=C([Si](C)(C)C)[C@H](O)C[C@H]2C1.
What is the InChIKey of (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
The InChIKey is CBSQKTWIKUSNSE-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H52O3Si3/c1-23(2,3)30(10,11)27-17-25(18-28-31(12,13)24(4,5)6)15-19-14-21(26)22(20(19)16-25)29(7,8)9/h19,21,26H,14-18H2,1-13H3/t19-,21+/m0/s1.
What are the key properties of (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol?
(2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol has a molecular weight of 484.95 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6aR)-5,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-trimethylsilyl-2,4,6,6a-tetrahydro-1H-pentalen-2-ol is sourced from PubChem (CID 132916381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).