(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one

C29H56O3Si2 — CID 122378286

IUPAC(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1CCC(=O)[C@@]12C
InChIInChI=1S/C29H56O3Si2/c1-25(2,3)33(10,11)31-20-27(7)22-16-14-21-15-17-23(30)29(21,9)28(22,8)19-18-24(27)32-34(12,13)26(4,5)6/h21-22,24H,14-20H2,1-13H3/t21-,22-,24-,27-,28-,29+/m0/s1
InChIKeyDXIHQBYQDVPFNE-VSWFJUNISA-N
MW508.94 g/mol
LogP8.60
Rot. Bonds5

About (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one

(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one (PubChem CID 122378286) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one
PubChem CID122378286
Molecular FormulaC29H56O3Si2
Molecular Weight508.94 g/mol
Exact Mass508.38
IUPAC Name(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1CCC(=O)[C@@]12C
InChIInChI=1S/C29H56O3Si2/c1-25(2,3)33(10,11)31-20-27(7)22-16-14-21-15-17-23(30)29(21,9)28(22,8)19-18-24(27)32-34(12,13)26(4,5)6/h21-22,24H,14-20H2,1-13H3/t21-,22-,24-,27-,28-,29+/m0/s1
InChIKeyDXIHQBYQDVPFNE-VSWFJUNISA-N
XLogP8.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16082384
Androsterone, TBDMSi (3-O)
CID 22211869
Deoxycholic Acid, 3TMS derivative
CID 78409618
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3alpha,5beta)-
CID 68547084
5-[(3R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58326185
5-[(3R,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58808030
5-[(3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 68311052
5-[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 91866575
[tert-butyl(dimethyl)silyl] (4R)-4-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 173971614
Androstan-17-one, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (3beta,5alpha)-
CID 524932
5beta-Androstan-17-one, 3beta-(trimethylsiloxy)-
CID 524935
5alpha-Androstan-17-one, 3alpha-(trimethylsiloxy)-
CID 14151143

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The IUPAC name of (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one (CID 122378286) is (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one.
What is the SMILES notation for (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The canonical SMILES for (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one is CC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@H]1CCC(=O)[C@@]12C.
What is the InChIKey of (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The InChIKey is DXIHQBYQDVPFNE-VSWFJUNISA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-25(2,3)33(10,11)31-20-27(7)22-16-14-21-15-17-23(30)29(21,9)28(22,8)19-18-24(27)32-34(12,13)26(4,5)6/h21-22,24H,14-20H2,1-13H3/t21-,22-,24-,27-,28-,29+/m0/s1.
What are the key properties of (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one?
(3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one has a molecular weight of 508.94 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,7S,9aS,9bS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a,9b-trimethyl-3,3a,4,5,5a,7,8,9-octahydro-2H-cyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 122378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).