(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one

C31H56O3Si2 — CID 57413147

IUPAC(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one
SMILESCC(C)C1=C2C3=CCC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H56O3Si2/c1-21(2)23-20-26(34-36(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(32)19-25(30)33-35(11,12)28(3,4)5/h16,21,25-26H,15,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1
InChIKeyKCCWGAHOOJFFOP-ZBKRMGPDSA-N
MW532.96 g/mol
LogP9.22
Rot. Bonds5

About (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one

(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one (PubChem CID 57413147) has the molecular formula C31H56O3Si2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one.

Molecular Properties

Compound Name(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one
PubChem CID57413147
Molecular FormulaC31H56O3Si2
Molecular Weight532.96 g/mol
Exact Mass532.38
IUPAC Name(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one
SMILESCC(C)C1=C2C3=CCC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C31H56O3Si2/c1-21(2)23-20-26(34-36(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(32)19-25(30)33-35(11,12)28(3,4)5/h16,21,25-26H,15,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1
InChIKeyKCCWGAHOOJFFOP-ZBKRMGPDSA-N
XLogP9.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one?
The IUPAC name of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one (CID 57413147) is (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one.
What is the SMILES notation for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one?
The canonical SMILES for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one is CC(C)C1=C2C3=CCC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one?
The InChIKey is KCCWGAHOOJFFOP-ZBKRMGPDSA-N. The full InChI is InChI=1S/C31H56O3Si2/c1-21(2)23-20-26(34-36(13,14)29(6,7)8)31(10)18-17-30(9)24(27(23)31)16-15-22(32)19-25(30)33-35(11,12)28(3,4)5/h16,21,25-26H,15,17-20H2,1-14H3/t25-,26+,30+,31-/m0/s1.
What are the key properties of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one?
(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one has a molecular weight of 532.96 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-cyclohepta[e]inden-8-one is sourced from PubChem (CID 57413147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).