1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone

C28H50O2Si — CID 146166910

IUPAC1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone
SMILESCC(=O)[C@@H]1C=C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]21C
InChIInChI=1S/C28H50O2Si/c1-18(2)31(19(3)4,20(5)6)30-25-15-17-28(11)23(26(25,8)9)14-16-27(10)22(21(7)29)12-13-24(27)28/h12-13,18-20,22-25H,14-17H2,1-11H3/t22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyAOYHMPXUNOORDS-HFELEXTESA-N
MW446.79 g/mol
LogP8.18
Rot. Bonds6

About 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone

1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone (PubChem CID 146166910) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone
PubChem CID146166910
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone
SMILESCC(=O)[C@@H]1C=C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]21C
InChIInChI=1S/C28H50O2Si/c1-18(2)31(19(3)4,20(5)6)30-25-15-17-28(11)23(26(25,8)9)14-16-27(10)22(21(7)29)12-13-24(27)28/h12-13,18-20,22-25H,14-17H2,1-11H3/t22-,23-,24+,25-,27+,28-/m0/s1
InChIKeyAOYHMPXUNOORDS-HFELEXTESA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone with MolForge

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Related Compounds

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CID 11977341
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone (CID 146166910) is 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone is CC(=O)[C@@H]1C=C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]21C.
What is the InChIKey of 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone?
The InChIKey is AOYHMPXUNOORDS-HFELEXTESA-N. The full InChI is InChI=1S/C28H50O2Si/c1-18(2)31(19(3)4,20(5)6)30-25-15-17-28(11)23(26(25,8)9)14-16-27(10)22(21(7)29)12-13-24(27)28/h12-13,18-20,22-25H,14-17H2,1-11H3/t22-,23-,24+,25-,27+,28-/m0/s1.
What are the key properties of 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone?
1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone has a molecular weight of 446.79 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,5aR,7S,9aS,9bS)-3a,6,6,9a-tetramethyl-7-tri(propan-2-yl)silyloxy-3,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]ethanone is sourced from PubChem (CID 146166910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).