[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol

C29H58O3Si2 — CID 134934876

IUPAC[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
SMILESC=C1CC[C@H]2[C@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)[C@H]1CO
InChIInChI=1S/C29H58O3Si2/c1-12-34(13-2,14-3)32-26-18-20-28(8)24(22-30)23(4)16-17-25(28)29(26,9)19-15-21-31-33(10,11)27(5,6)7/h24-26,30H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,28+,29-/m0/s1
InChIKeyMIYSAJRUGAIZSA-IQHLRJQLSA-N
MW510.95 g/mol
LogP8.56
Rot. Bonds11

About [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol

[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol (PubChem CID 134934876) has the molecular formula C29H58O3Si2 and a molecular weight of 510.95 g/mol. Its IUPAC name is [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
PubChem CID134934876
Molecular FormulaC29H58O3Si2
Molecular Weight510.95 g/mol
Exact Mass510.39
IUPAC Name[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
SMILESC=C1CC[C@H]2[C@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)[C@H]1CO
InChIInChI=1S/C29H58O3Si2/c1-12-34(13-2,14-3)32-26-18-20-28(8)24(22-30)23(4)16-17-25(28)29(26,9)19-15-21-31-33(10,11)27(5,6)7/h24-26,30H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,28+,29-/m0/s1
InChIKeyMIYSAJRUGAIZSA-IQHLRJQLSA-N
XLogP8.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol with MolForge

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Related Compounds

5-(5-hydroxy-3-methylpentyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 73088450
[(1R,3S,4aS,5R,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-5-triethylsilyloxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methanol
CID 122189278
(2S,4aR,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 15818304
2(S)-hydroxyalbicanol
CID 102103747
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxyhex-5-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol
CID 162937173
(1R,4aR,6R,7R,8aR)-4a-methyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1,6-diol
CID 162949227
(2R,4R,4aS,7R,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol
CID 162971543
5-(1-Hydroxy-2-methylpropyl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
CID 162994013
(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
CID 162994014
(1R,4R,4aS,8S,8aS)-4,8-bis(hydroxymethyl)-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-ol
CID 177644911
[(1R,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
CID 11191463
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol?
The IUPAC name of [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol (CID 134934876) is [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol.
What is the SMILES notation for [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol?
The canonical SMILES for [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol is C=C1CC[C@H]2[C@](C)(CCCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)[C@H]1CO.
What is the InChIKey of [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol?
The InChIKey is MIYSAJRUGAIZSA-IQHLRJQLSA-N. The full InChI is InChI=1S/C29H58O3Si2/c1-12-34(13-2,14-3)32-26-18-20-28(8)24(22-30)23(4)16-17-25(28)29(26,9)19-15-21-31-33(10,11)27(5,6)7/h24-26,30H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,28+,29-/m0/s1.
What are the key properties of [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol?
[(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol has a molecular weight of 510.95 g/mol, XLogP of 8.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5S,6R,8aS)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-2-methylidene-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol is sourced from PubChem (CID 134934876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).