[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate

C33H50O4SSi — CID 11766960

IUPAC[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate
SMILESCC1[C@@H](OS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O4SSi/c1-25-28(33(7)22-15-21-32(5,6)30(33)24-29(25)37-38(8,34)35)20-23-36-39(31(2,3)4,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-30H,15,20-24H2,1-8H3/t25?,28-,29-,30-,33+/m0/s1
InChIKeyUHIIHKCXQIQXQU-MJLIIOATSA-N
MW570.91 g/mol
LogP6.79
Rot. Bonds8

About [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate

[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate (PubChem CID 11766960) has the molecular formula C33H50O4SSi and a molecular weight of 570.91 g/mol. Its IUPAC name is [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate
PubChem CID11766960
Molecular FormulaC33H50O4SSi
Molecular Weight570.91 g/mol
Exact Mass570.32
IUPAC Name[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate
SMILESCC1[C@@H](OS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H50O4SSi/c1-25-28(33(7)22-15-21-32(5,6)30(33)24-29(25)37-38(8,34)35)20-23-36-39(31(2,3)4,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-30H,15,20-24H2,1-8H3/t25?,28-,29-,30-,33+/m0/s1
InChIKeyUHIIHKCXQIQXQU-MJLIIOATSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate with MolForge

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Related Compounds

2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 10917740
(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
CID 90290066
(3S)-1-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-3-methylpentan-1-one
CID 100994441
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[(Z)-3-methyl-5-[(1S,2R,7R,10S,11R,12S,14R)-2,6,6,10,12-pentamethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecan-11-yl]pent-2-enoxy]-diphenylsilane
CID 11050349
[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate
CID 10325861
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopentane-1-carbaldehyde
CID 24854156
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
2-[tert-butyl(diphenyl)silyl]oxy-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]ethanamine
CID 11146292
methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 11642109
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
CID 10506738

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate (CID 11766960) is [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate is CC1[C@@H](OS(C)(=O)=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate?
The InChIKey is UHIIHKCXQIQXQU-MJLIIOATSA-N. The full InChI is InChI=1S/C33H50O4SSi/c1-25-28(33(7)22-15-21-32(5,6)30(33)24-29(25)37-38(8,34)35)20-23-36-39(31(2,3)4,26-16-11-9-12-17-26)27-18-13-10-14-19-27/h9-14,16-19,25,28-30H,15,20-24H2,1-8H3/t25?,28-,29-,30-,33+/m0/s1.
What are the key properties of [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate?
[(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate has a molecular weight of 570.91 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,4aR,8aS)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 11766960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).