(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid

C21H40O4Si — CID 57068216

IUPAC(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O)C(=O)O)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@@]21C
InChIInChI=1S/C21H40O4Si/c1-15(9-7-14-21(3,24)19(22)23)16-11-12-17-18(25-26(4,5)6)10-8-13-20(16,17)2/h15-18,24H,7-14H2,1-6H3,(H,22,23)/t15-,16-,17?,18?,20-,21-/m1/s1
InChIKeySMKGSBRDPKHOOQ-WASOTMCWSA-N
MW384.63 g/mol
LogP5.06
Rot. Bonds8

About (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid

(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid (PubChem CID 57068216) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
PubChem CID57068216
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
SMILESC[C@H](CCC[C@@](C)(O)C(=O)O)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@@]21C
InChIInChI=1S/C21H40O4Si/c1-15(9-7-14-21(3,24)19(22)23)16-11-12-17-18(25-26(4,5)6)10-8-13-20(16,17)2/h15-18,24H,7-14H2,1-6H3,(H,22,23)/t15-,16-,17?,18?,20-,21-/m1/s1
InChIKeySMKGSBRDPKHOOQ-WASOTMCWSA-N
XLogP5.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid (CID 57068216) is (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid is C[C@H](CCC[C@@](C)(O)C(=O)O)[C@H]1CCC2C(O[Si](C)(C)C)CCC[C@@]21C.
What is the InChIKey of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid?
The InChIKey is SMKGSBRDPKHOOQ-WASOTMCWSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-15(9-7-14-21(3,24)19(22)23)16-11-12-17-18(25-26(4,5)6)10-8-13-20(16,17)2/h15-18,24H,7-14H2,1-6H3,(H,22,23)/t15-,16-,17?,18?,20-,21-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid?
(2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid has a molecular weight of 384.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,7aR)-7a-methyl-4-trimethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid is sourced from PubChem (CID 57068216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).