(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

C20H40O2Si — CID 123523016

IUPAC(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)[C@H](O)C[C@H]2C(C)(C)CC[C@@H](O[SiH3])[C@]12C
InChIInChI=1S/C20H40O2Si/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)11-10-18(22-23)20(15,17)6/h13-18,21H,7-12H2,1-6,23H3/t13-,14-,15+,16-,17+,18-,20-/m1/s1
InChIKeyQYFKRZLGLURKGQ-MHASKIKASA-N
MW340.62 g/mol
LogP3.94
Rot. Bonds5

About (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol

(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol (PubChem CID 123523016) has the molecular formula C20H40O2Si and a molecular weight of 340.62 g/mol. Its IUPAC name is (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
PubChem CID123523016
Molecular FormulaC20H40O2Si
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC Name(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)[C@H](O)C[C@H]2C(C)(C)CC[C@@H](O[SiH3])[C@]12C
InChIInChI=1S/C20H40O2Si/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)11-10-18(22-23)20(15,17)6/h13-18,21H,7-12H2,1-6,23H3/t13-,14-,15+,16-,17+,18-,20-/m1/s1
InChIKeyQYFKRZLGLURKGQ-MHASKIKASA-N
XLogP3.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The IUPAC name of (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol (CID 123523016) is (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is CC[C@@H](C)CC[C@H]1[C@@H](C)[C@H](O)C[C@H]2C(C)(C)CC[C@@H](O[SiH3])[C@]12C.
What is the InChIKey of (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
The InChIKey is QYFKRZLGLURKGQ-MHASKIKASA-N. The full InChI is InChI=1S/C20H40O2Si/c1-7-13(2)8-9-15-14(3)16(21)12-17-19(4,5)11-10-18(22-23)20(15,17)6/h13-18,21H,7-12H2,1-6,23H3/t13-,14-,15+,16-,17+,18-,20-/m1/s1.
What are the key properties of (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol?
(2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol has a molecular weight of 340.62 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aR,5R,8aS)-3,4a,8,8-tetramethyl-4-[(3R)-3-methylpentyl]-5-silyloxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 123523016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).