[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C32H56O5Si — CID 18641959

IUPAC[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@@H]21
InChIInChI=1S/C32H56O5Si/c1-12-32(8,9)29(34)36-26-20-31(6,7)19-22-14-13-21(2)25(28(22)26)16-15-23-17-24(18-27(33)35-23)37-38(10,11)30(3,4)5/h13-14,21-26,28H,12,15-20H2,1-11H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1
InChIKeyVWBVWTYILZPFHP-OGZWHUTMSA-N
MW548.88 g/mol
LogP8.09
Rot. Bonds8

About [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 18641959) has the molecular formula C32H56O5Si and a molecular weight of 548.88 g/mol. Its IUPAC name is [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID18641959
Molecular FormulaC32H56O5Si
Molecular Weight548.88 g/mol
Exact Mass548.39
IUPAC Name[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@@H]21
InChIInChI=1S/C32H56O5Si/c1-12-32(8,9)29(34)36-26-20-31(6,7)19-22-14-13-21(2)25(28(22)26)16-15-23-17-24(18-27(33)35-23)37-38(10,11)30(3,4)5/h13-14,21-26,28H,12,15-20H2,1-11H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1
InChIKeyVWBVWTYILZPFHP-OGZWHUTMSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 18641959) is [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@@H]21.
What is the InChIKey of [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is VWBVWTYILZPFHP-OGZWHUTMSA-N. The full InChI is InChI=1S/C32H56O5Si/c1-12-32(8,9)29(34)36-26-20-31(6,7)19-22-14-13-21(2)25(28(22)26)16-15-23-17-24(18-27(33)35-23)37-38(10,11)30(3,4)5/h13-14,21-26,28H,12,15-20H2,1-11H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1.
What are the key properties of [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 548.88 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18641959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).