[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate

C32H52O5Si — CID 15670513

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate
SMILESC[C@H]1C=C2C=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]2[C@@H](OC(=O)C2(C)CCCC2)C1
InChIInChI=1S/C32H52O5Si/c1-21-17-23-12-11-22(2)26(29(23)27(18-21)36-30(34)32(6)15-9-10-16-32)14-13-24-19-25(20-28(33)35-24)37-38(7,8)31(3,4)5/h11-12,17,21-22,24-27,29H,9-10,13-16,18-20H2,1-8H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJEGSBBASASFFOK-XGLSIGFFSA-N
MW544.85 g/mol
LogP7.76
Rot. Bonds7

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate (PubChem CID 15670513) has the molecular formula C32H52O5Si and a molecular weight of 544.85 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate
PubChem CID15670513
Molecular FormulaC32H52O5Si
Molecular Weight544.85 g/mol
Exact Mass544.36
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate
SMILESC[C@H]1C=C2C=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]2[C@@H](OC(=O)C2(C)CCCC2)C1
InChIInChI=1S/C32H52O5Si/c1-21-17-23-12-11-22(2)26(29(23)27(18-21)36-30(34)32(6)15-9-10-16-32)14-13-24-19-25(20-28(33)35-24)37-38(7,8)31(3,4)5/h11-12,17,21-22,24-27,29H,9-10,13-16,18-20H2,1-8H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1
InChIKeyJEGSBBASASFFOK-XGLSIGFFSA-N
XLogP7.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate (CID 15670513) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate is C[C@H]1C=C2C=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]2[C@@H](OC(=O)C2(C)CCCC2)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate?
The InChIKey is JEGSBBASASFFOK-XGLSIGFFSA-N. The full InChI is InChI=1S/C32H52O5Si/c1-21-17-23-12-11-22(2)26(29(23)27(18-21)36-30(34)32(6)15-9-10-16-32)14-13-24-19-25(20-28(33)35-24)37-38(7,8)31(3,4)5/h11-12,17,21-22,24-27,29H,9-10,13-16,18-20H2,1-8H3/t21-,22-,24+,25+,26-,27-,29-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate has a molecular weight of 544.85 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 15670513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).