(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C25H46O6Si — CID 138982495

IUPAC(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCOCCOCO[C@]12CCC(=O)C[C@@]1(OC)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C25H46O6Si/c1-22(2,3)32(7,8)31-21-10-9-20-23(21,4)13-14-24(28-6)17-19(26)11-12-25(20,24)30-18-29-16-15-27-5/h20-21H,9-18H2,1-8H3/t20-,21+,23+,24+,25+/m1/s1
InChIKeyUSCIPVOXOYYTIR-GPXHLONLSA-N
MW470.72 g/mol
LogP5.10
Rot. Bonds9

About (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 138982495) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID138982495
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCOCCOCO[C@]12CCC(=O)C[C@@]1(OC)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
InChIInChI=1S/C25H46O6Si/c1-22(2,3)32(7,8)31-21-10-9-20-23(21,4)13-14-24(28-6)17-19(26)11-12-25(20,24)30-18-29-16-15-27-5/h20-21H,9-18H2,1-8H3/t20-,21+,23+,24+,25+/m1/s1
InChIKeyUSCIPVOXOYYTIR-GPXHLONLSA-N
XLogP5.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 138982495) is (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is COCCOCO[C@]12CCC(=O)C[C@@]1(OC)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.
What is the InChIKey of (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is USCIPVOXOYYTIR-GPXHLONLSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-22(2,3)32(7,8)31-21-10-9-20-23(21,4)13-14-24(28-6)17-19(26)11-12-25(20,24)30-18-29-16-15-27-5/h20-21H,9-18H2,1-8H3/t20-,21+,23+,24+,25+/m1/s1.
What are the key properties of (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
(3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 470.72 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9aS,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-5a-methoxy-9a-(2-methoxyethoxymethoxy)-3a-methyl-2,3,4,5,6,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 138982495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).