(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one

C30H54O3Si2 — CID 57413058

IUPAC(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one
SMILESCC(C)C1=C2C3=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H54O3Si2/c1-20(2)22-19-25(33-35(13,14)28(6,7)8)30(10)16-15-29(9)23(26(22)30)17-21(31)18-24(29)32-34(11,12)27(3,4)5/h17,20,24-25H,15-16,18-19H2,1-14H3/t24-,25+,29+,30-/m0/s1
InChIKeySLLVFSJQEUKPHF-CYZBZIJESA-N
MW518.93 g/mol
LogP8.83
Rot. Bonds5

About (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one

(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one (PubChem CID 57413058) has the molecular formula C30H54O3Si2 and a molecular weight of 518.93 g/mol. Its IUPAC name is (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one.

Molecular Properties

Compound Name(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one
PubChem CID57413058
Molecular FormulaC30H54O3Si2
Molecular Weight518.93 g/mol
Exact Mass518.36
IUPAC Name(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one
SMILESCC(C)C1=C2C3=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H54O3Si2/c1-20(2)22-19-25(33-35(13,14)28(6,7)8)30(10)16-15-29(9)23(26(22)30)17-21(31)18-24(29)32-34(11,12)27(3,4)5/h17,20,24-25H,15-16,18-19H2,1-14H3/t24-,25+,29+,30-/m0/s1
InChIKeySLLVFSJQEUKPHF-CYZBZIJESA-N
XLogP8.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one?
The IUPAC name of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one (CID 57413058) is (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one.
What is the SMILES notation for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one?
The canonical SMILES for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one is CC(C)C1=C2C3=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one?
The InChIKey is SLLVFSJQEUKPHF-CYZBZIJESA-N. The full InChI is InChI=1S/C30H54O3Si2/c1-20(2)22-19-25(33-35(13,14)28(6,7)8)30(10)16-15-29(9)23(26(22)30)17-21(31)18-24(29)32-34(11,12)27(3,4)5/h17,20,24-25H,15-16,18-19H2,1-14H3/t24-,25+,29+,30-/m0/s1.
What are the key properties of (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one?
(3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one has a molecular weight of 518.93 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclopenta[a]naphthalen-8-one is sourced from PubChem (CID 57413058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).