(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde

C27H50O4Si2 — CID 53465584

IUPAC(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2C1=C[C@@H]1CCC[C@@H]1[C@H]2C=O
InChIInChI=1S/C27H50O4Si2/c1-25(2,3)32(8,9)29-17-23-21-15-19-13-12-14-20(19)22(16-28)24(21)27(7,31-23)18-30-33(10,11)26(4,5)6/h15-16,19-20,22-24H,12-14,17-18H2,1-11H3/t19-,20-,22+,23+,24-,27-/m0/s1
InChIKeyKEADNTGBIVCZML-CPUAHJQSSA-N
MW494.87 g/mol
LogP6.98
Rot. Bonds7

About (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde

(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde (PubChem CID 53465584) has the molecular formula C27H50O4Si2 and a molecular weight of 494.87 g/mol. Its IUPAC name is (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
PubChem CID53465584
Molecular FormulaC27H50O4Si2
Molecular Weight494.87 g/mol
Exact Mass494.32
IUPAC Name(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2C1=C[C@@H]1CCC[C@@H]1[C@H]2C=O
InChIInChI=1S/C27H50O4Si2/c1-25(2,3)32(8,9)29-17-23-21-15-19-13-12-14-20(19)22(16-28)24(21)27(7,31-23)18-30-33(10,11)26(4,5)6/h15-16,19-20,22-24H,12-14,17-18H2,1-11H3/t19-,20-,22+,23+,24-,27-/m0/s1
InChIKeyKEADNTGBIVCZML-CPUAHJQSSA-N
XLogP6.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
[(2S,5R)-5-but-3-enyl-3,5-dimethyl-2H-furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134931804
1-[(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]ethanone
CID 10422566
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
(3aR,5S,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772695
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl] formate
CID 88528246
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(oxan-2-yl)-6-oxo-1,2,3,3a,7,7a-hexahydroindene-5-carbaldehyde
CID 88657522
(2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
CID 10958008
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
2-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1,3-dione
CID 101240480
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohex-2-en-1-one
CID 101372674
methyl 2-[(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]acetate
CID 15347120

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde?
The IUPAC name of (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde (CID 53465584) is (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde.
What is the SMILES notation for (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde?
The canonical SMILES for (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]2C1=C[C@@H]1CCC[C@@H]1[C@H]2C=O.
What is the InChIKey of (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde?
The InChIKey is KEADNTGBIVCZML-CPUAHJQSSA-N. The full InChI is InChI=1S/C27H50O4Si2/c1-25(2,3)32(8,9)29-17-23-21-15-19-13-12-14-20(19)22(16-28)24(21)27(7,31-23)18-30-33(10,11)26(4,5)6/h15-16,19-20,22-24H,12-14,17-18H2,1-11H3/t19-,20-,22+,23+,24-,27-/m0/s1.
What are the key properties of (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde?
(1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde has a molecular weight of 494.87 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aR,7aS,8R,8aR)-1,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4a,5,6,7,7a,8,8a-octahydrocyclopenta[f][2]benzofuran-8-carbaldehyde is sourced from PubChem (CID 53465584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).