(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one

C23H38O4Si — CID 102224771

IUPAC(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESCOCO[C@@H]1C(C)=CC[C@H]2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC(=O)C[C@@]12C
InChIInChI=1S/C23H38O4Si/c1-15-9-10-18-17(21(15)26-14-25-6)12-20(27-28(7,8)22(2,3)4)19-11-16(24)13-23(18,19)5/h9,11,17-18,20-21H,10,12-14H2,1-8H3/t17-,18+,20+,21-,23-/m1/s1
InChIKeyFHWAWGLZORCNAC-VQHDKVTMSA-N
MW406.64 g/mol
LogP5.26
Rot. Bonds5

About (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one

(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one (PubChem CID 102224771) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
PubChem CID102224771
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Name(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESCOCO[C@@H]1C(C)=CC[C@H]2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC(=O)C[C@@]12C
InChIInChI=1S/C23H38O4Si/c1-15-9-10-18-17(21(15)26-14-25-6)12-20(27-28(7,8)22(2,3)4)19-11-16(24)13-23(18,19)5/h9,11,17-18,20-21H,10,12-14H2,1-8H3/t17-,18+,20+,21-,23-/m1/s1
InChIKeyFHWAWGLZORCNAC-VQHDKVTMSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one?
The IUPAC name of (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one (CID 102224771) is (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one.
What is the SMILES notation for (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one?
The canonical SMILES for (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one is COCO[C@@H]1C(C)=CC[C@H]2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C1=CC(=O)C[C@@]12C.
What is the InChIKey of (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one?
The InChIKey is FHWAWGLZORCNAC-VQHDKVTMSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-15-9-10-18-17(21(15)26-14-25-6)12-20(27-28(7,8)22(2,3)4)19-11-16(24)13-23(18,19)5/h9,11,17-18,20-21H,10,12-14H2,1-8H3/t17-,18+,20+,21-,23-/m1/s1.
What are the key properties of (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one?
(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one has a molecular weight of 406.64 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 102224771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).