(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one

C19H32O3Si — CID 11724596

IUPAC(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)OC3=CC[C@]12C
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)22-16-9-8-14-13-7-10-17(20)21-15(13)11-12-19(14,16)4/h11,13-14,16H,7-10,12H2,1-6H3/t13-,14-,16-,19-/m0/s1
InChIKeyBXTTVVUCELGBCJ-PWDMQXDWSA-N
MW336.55 g/mol
LogP5.03
Rot. Bonds2

About (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one

(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one (PubChem CID 11724596) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one.

Molecular Properties

Compound Name(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one
PubChem CID11724596
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)OC3=CC[C@]12C
InChIInChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)22-16-9-8-14-13-7-10-17(20)21-15(13)11-12-19(14,16)4/h11,13-14,16H,7-10,12H2,1-6H3/t13-,14-,16-,19-/m0/s1
InChIKeyBXTTVVUCELGBCJ-PWDMQXDWSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
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 (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one?
The IUPAC name of (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one (CID 11724596) is (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one.
What is the SMILES notation for (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one?
The canonical SMILES for (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)OC3=CC[C@]12C.
What is the InChIKey of (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one?
The InChIKey is BXTTVVUCELGBCJ-PWDMQXDWSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-18(2,3)23(5,6)22-16-9-8-14-13-7-10-17(20)21-15(13)11-12-19(14,16)4/h11,13-14,16H,7-10,12H2,1-6H3/t13-,14-,16-,19-/m0/s1.
What are the key properties of (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one?
(6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one has a molecular weight of 336.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,2,6,7,8,9,9a,9b-octahydrocyclopenta[f]chromen-3-one is sourced from PubChem (CID 11724596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).