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

C32H54O4Si — CID 18647009

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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)CCO3)[C@H]2[C@@H](OC(=O)C2(C)CCCC2)C1
InChIInChI=1S/C32H54O4Si/c1-22-19-24-12-11-23(2)27(29(24)28(20-22)35-30(33)32(6)16-9-10-17-32)14-13-25-21-26(15-18-34-25)36-37(7,8)31(3,4)5/h11-12,19,22-23,25-29H,9-10,13-18,20-21H2,1-8H3/t22-,23-,25+,26+,27-,28-,29-/m0/s1
InChIKeyFKVQESVHVGMCJP-RMABUEJVSA-N
MW530.87 g/mol
LogP8.23
Rot. Bonds7

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate (PubChem CID 18647009) has the molecular formula C32H54O4Si and a molecular weight of 530.87 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate
PubChem CID18647009
Molecular FormulaC32H54O4Si
Molecular Weight530.87 g/mol
Exact Mass530.38
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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)CCO3)[C@H]2[C@@H](OC(=O)C2(C)CCCC2)C1
InChIInChI=1S/C32H54O4Si/c1-22-19-24-12-11-23(2)27(29(24)28(20-22)35-30(33)32(6)16-9-10-17-32)14-13-25-21-26(15-18-34-25)36-37(7,8)31(3,4)5/h11-12,19,22-23,25-29H,9-10,13-18,20-21H2,1-8H3/t22-,23-,25+,26+,27-,28-,29-/m0/s1
InChIKeyFKVQESVHVGMCJP-RMABUEJVSA-N
XLogP8.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.87
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]oxyoxan-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]oxyoxan-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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate (CID 18647009) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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]oxyoxan-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]oxyoxan-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)CCO3)[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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate?
The InChIKey is FKVQESVHVGMCJP-RMABUEJVSA-N. The full InChI is InChI=1S/C32H54O4Si/c1-22-19-24-12-11-23(2)27(29(24)28(20-22)35-30(33)32(6)16-9-10-17-32)14-13-25-21-26(15-18-34-25)36-37(7,8)31(3,4)5/h11-12,19,22-23,25-29H,9-10,13-18,20-21H2,1-8H3/t22-,23-,25+,26+,27-,28-,29-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate has a molecular weight of 530.87 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 18647009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).