(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol

C28H46O2Si — CID 10972276

IUPAC(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol
SMILESC=C(C)C[C@](O)(C[C@@H](C)C1CCC2[C@@H](OCc3ccccc3)CCC[C@]12C)[Si](C)(C)C
InChIInChI=1S/C28H46O2Si/c1-21(2)18-28(29,31(5,6)7)19-22(3)24-15-16-25-26(14-11-17-27(24,25)4)30-20-23-12-9-8-10-13-23/h8-10,12-13,22,24-26,29H,1,11,14-20H2,2-7H3/t22-,24?,25?,26+,27-,28-/m1/s1
InChIKeyMFLACAFJNJRPAF-MIZVKNADSA-N
MW442.76 g/mol
LogP7.39
Rot. Bonds9

About (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol

(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol (PubChem CID 10972276) has the molecular formula C28H46O2Si and a molecular weight of 442.76 g/mol. Its IUPAC name is (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol.

Molecular Properties

Compound Name(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol
PubChem CID10972276
Molecular FormulaC28H46O2Si
Molecular Weight442.76 g/mol
Exact Mass442.33
IUPAC Name(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol
SMILESC=C(C)C[C@](O)(C[C@@H](C)C1CCC2[C@@H](OCc3ccccc3)CCC[C@]12C)[Si](C)(C)C
InChIInChI=1S/C28H46O2Si/c1-21(2)18-28(29,31(5,6)7)19-22(3)24-15-16-25-26(14-11-17-27(24,25)4)30-20-23-12-9-8-10-13-23/h8-10,12-13,22,24-26,29H,1,11,14-20H2,2-7H3/t22-,24?,25?,26+,27-,28-/m1/s1
InChIKeyMFLACAFJNJRPAF-MIZVKNADSA-N
XLogP7.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol?
The IUPAC name of (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol (CID 10972276) is (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol.
What is the SMILES notation for (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol?
The canonical SMILES for (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol is C=C(C)C[C@](O)(C[C@@H](C)C1CCC2[C@@H](OCc3ccccc3)CCC[C@]12C)[Si](C)(C)C.
What is the InChIKey of (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol?
The InChIKey is MFLACAFJNJRPAF-MIZVKNADSA-N. The full InChI is InChI=1S/C28H46O2Si/c1-21(2)18-28(29,31(5,6)7)19-22(3)24-15-16-25-26(14-11-17-27(24,25)4)30-20-23-12-9-8-10-13-23/h8-10,12-13,22,24-26,29H,1,11,14-20H2,2-7H3/t22-,24?,25?,26+,27-,28-/m1/s1.
What are the key properties of (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol?
(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol has a molecular weight of 442.76 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol is sourced from PubChem (CID 10972276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).