[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane

C27H48OSi2 — CID 101201512

IUPAC[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane
SMILESCC[Si](CC)(CC)OC12CCC=C([Si](C)(C)C)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C27H48OSi2/c1-10-30(11-2,12-3)28-27-17-13-14-25(29(7,8)9)24(27)20-22-15-16-23(21(4)5)26(22,6)18-19-27/h14-15,20-21,23H,10-13,16-19H2,1-9H3/t23-,26+,27?/m1/s1
InChIKeyGMJJLVDUWCBWGC-KSFIVCTKSA-N
MW444.85 g/mol
LogP8.67
Rot. Bonds7

About [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane

[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane (PubChem CID 101201512) has the molecular formula C27H48OSi2 and a molecular weight of 444.85 g/mol. Its IUPAC name is [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane.

Molecular Properties

Compound Name[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane
PubChem CID101201512
Molecular FormulaC27H48OSi2
Molecular Weight444.85 g/mol
Exact Mass444.32
IUPAC Name[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane
SMILESCC[Si](CC)(CC)OC12CCC=C([Si](C)(C)C)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C27H48OSi2/c1-10-30(11-2,12-3)28-27-17-13-14-25(29(7,8)9)24(27)20-22-15-16-23(21(4)5)26(22,6)18-19-27/h14-15,20-21,23H,10-13,16-19H2,1-9H3/t23-,26+,27?/m1/s1
InChIKeyGMJJLVDUWCBWGC-KSFIVCTKSA-N
XLogP8.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.85
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3R,3aR)-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane
CID 12172116
[(3R,3aR)-3a,9-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulen-5a-yl]oxy-triethylsilane
CID 101201511
[3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyl-3-triethylsilyloxyoct-6-en-1-ynyl]-trimethylsilane
CID 134887221
[1-[(7aR)-7a-methyl-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]cyclopropyl]oxy-trimethylsilane
CID 134942348
Triethyl-[(5-methyl-1,2,6,7,8,9-hexahydrobenzo[7]annulen-9a-yl)oxy]silane
CID 134979687
tert-butyl-[1-[(3S,6R)-6-ethenyl-6-methyl-3-prop-1-en-2-ylcyclohexen-1-yl]ethenoxy]-dimethylsilane
CID 138964348
[2-Tert-butyl-1-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-4-methylcyclohexa-2,4-dien-1-yl]oxy-trimethylsilane
CID 141023547
triethyl-[1-[4-(2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-yl)pentyl]cyclopenta-2,3-dien-1-yl]oxysilane
CID 145846113
(3-But-3-en-2-yl-1-tert-butyl-4-methylidenecyclopent-2-en-1-yl)oxy-dimethylsilane
CID 173313028
[(2E,6Z)-8-[(5aR,8R)-3,3,5,5,8-pentamethyl-6,7-dihydro-5aH-cyclopenta[e][1,3,2]dioxasilepin-8-yl]-2,6-dimethylocta-2,6-dienoxy]-tert-butyl-dimethylsilane
CID 10918004
[(2E,6E)-8-[(5aR,8R)-3,3,5,5,8-pentamethyl-6,7-dihydro-5aH-cyclopenta[e][1,3,2]dioxasilepin-8-yl]-2,6-dimethylocta-2,6-dienoxy]-tert-butyl-dimethylsilane
CID 11038324
[(2E,6S)-6-[(1S,5aR)-3,3,5,5,8-pentamethyl-1,5a,6,7-tetrahydrocyclopenta[e][1,3,2]dioxasilepin-1-yl]-2,6-dimethylocta-2,7-dienoxy]-tert-butyl-dimethylsilane
CID 11049283

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane?
The IUPAC name of [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane (CID 101201512) is [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane.
What is the SMILES notation for [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane?
The canonical SMILES for [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane is CC[Si](CC)(CC)OC12CCC=C([Si](C)(C)C)C1=CC1=CC[C@H](C(C)C)[C@@]1(C)CC2.
What is the InChIKey of [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane?
The InChIKey is GMJJLVDUWCBWGC-KSFIVCTKSA-N. The full InChI is InChI=1S/C27H48OSi2/c1-10-30(11-2,12-3)28-27-17-13-14-25(29(7,8)9)24(27)20-22-15-16-23(21(4)5)26(22,6)18-19-27/h14-15,20-21,23H,10-13,16-19H2,1-9H3/t23-,26+,27?/m1/s1.
What are the key properties of [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane?
[(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane has a molecular weight of 444.85 g/mol, XLogP of 8.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-3a-methyl-3-propan-2-yl-5a-triethylsilyloxy-2,3,4,5,6,7-hexahydrobenzo[f]azulen-9-yl]-trimethylsilane is sourced from PubChem (CID 101201512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).