(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one

C24H44O2Si — CID 10992866

IUPAC(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one
SMILESCC(C)[Si](OC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)CC=C21)(C(C)C)C(C)C
InChIInChI=1S/C24H44O2Si/c1-16(2)27(17(3)4,18(5)6)26-15-20(8)23-12-9-19(7)22-13-10-21(25)11-14-24(22)23/h14,16-20,22-23H,9-13,15H2,1-8H3/t19-,20+,22+,23+/m1/s1
InChIKeyPYEWUOMUSLLXEJ-VAPSRWTKSA-N
MW392.70 g/mol
LogP7.16
Rot. Bonds7

About (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one

(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one (PubChem CID 10992866) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one
PubChem CID10992866
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one
SMILESCC(C)[Si](OC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)CC=C21)(C(C)C)C(C)C
InChIInChI=1S/C24H44O2Si/c1-16(2)27(17(3)4,18(5)6)26-15-20(8)23-12-9-19(7)22-13-10-21(25)11-14-24(22)23/h14,16-20,22-23H,9-13,15H2,1-8H3/t19-,20+,22+,23+/m1/s1
InChIKeyPYEWUOMUSLLXEJ-VAPSRWTKSA-N
XLogP7.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.16
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one?
The IUPAC name of (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one (CID 10992866) is (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one.
What is the SMILES notation for (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one?
The canonical SMILES for (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one is CC(C)[Si](OC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(=O)CC=C21)(C(C)C)C(C)C.
What is the InChIKey of (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one?
The InChIKey is PYEWUOMUSLLXEJ-VAPSRWTKSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-16(2)27(17(3)4,18(5)6)26-15-20(8)23-12-9-19(7)22-13-10-21(25)11-14-24(22)23/h14,16-20,22-23H,9-13,15H2,1-8H3/t19-,20+,22+,23+/m1/s1.
What are the key properties of (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one?
(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one has a molecular weight of 392.70 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 10992866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).