(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol

C34H66O6Si2 — CID 11104126

IUPAC(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol
SMILESCOCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C34H66O6Si2/c1-25-22-34(17-14-18-37-23-36-8)27(32(25,5)6)21-28(35)33(7)29(39-24-38-19-20-41(9,10)11)16-15-26(30(33)34)40-42(12,13)31(2,3)4/h22,26-30,35H,14-21,23-24H2,1-13H3/t26-,27-,28-,29-,30-,33-,34+/m0/s1
InChIKeyRELBMMDXWFJLIS-AMEVSCSASA-N
MW627.07 g/mol
LogP8.24
Rot. Bonds14

About (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol

(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol (PubChem CID 11104126) has the molecular formula C34H66O6Si2 and a molecular weight of 627.07 g/mol. Its IUPAC name is (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol.

Molecular Properties

Compound Name(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol
PubChem CID11104126
Molecular FormulaC34H66O6Si2
Molecular Weight627.07 g/mol
Exact Mass626.44
IUPAC Name(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol
SMILESCOCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]21
InChIInChI=1S/C34H66O6Si2/c1-25-22-34(17-14-18-37-23-36-8)27(32(25,5)6)21-28(35)33(7)29(39-24-38-19-20-41(9,10)11)16-15-26(30(33)34)40-42(12,13)31(2,3)4/h22,26-30,35H,14-21,23-24H2,1-13H3/t26-,27-,28-,29-,30-,33-,34+/m0/s1
InChIKeyRELBMMDXWFJLIS-AMEVSCSASA-N
XLogP8.24
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.07
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5aR,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalen-5-one
CID 11082691
[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
2-[(1S,5S)-5-(2-trimethylsilylethoxymethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 20593572
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 42642875
2-[[(1R)-3-bromocyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 99771876
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal
CID 10892812

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol?
The IUPAC name of (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol (CID 11104126) is (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol.
What is the SMILES notation for (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol?
The canonical SMILES for (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol is COCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1C[C@H](O)[C@@]1(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]21.
What is the InChIKey of (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol?
The InChIKey is RELBMMDXWFJLIS-AMEVSCSASA-N. The full InChI is InChI=1S/C34H66O6Si2/c1-25-22-34(17-14-18-37-23-36-8)27(32(25,5)6)21-28(35)33(7)29(39-24-38-19-20-41(9,10)11)16-15-26(30(33)34)40-42(12,13)31(2,3)4/h22,26-30,35H,14-21,23-24H2,1-13H3/t26-,27-,28-,29-,30-,33-,34+/m0/s1.
What are the key properties of (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol?
(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol has a molecular weight of 627.07 g/mol, XLogP of 8.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol is sourced from PubChem (CID 11104126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).