1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate

C32H50O7Si — CID 14233948

IUPAC1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@H]32)CC1
InChIInChI=1S/C32H50O7Si/c1-9-36-29(34)32(14-15-32)30(35)38-26-17-20(2)16-22-11-10-21(3)25(28(22)26)13-12-23-18-24(19-27(33)37-23)39-40(7,8)31(4,5)6/h10-11,16,20-21,23-26,28H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,28-/m0/s1
InChIKeyLCYBPMOWGUOTQR-ZNFHGHDDSA-N
MW574.83 g/mol
LogP6.52
Rot. Bonds9

About 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate

1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate (PubChem CID 14233948) has the molecular formula C32H50O7Si and a molecular weight of 574.83 g/mol. Its IUPAC name is 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate
PubChem CID14233948
Molecular FormulaC32H50O7Si
Molecular Weight574.83 g/mol
Exact Mass574.33
IUPAC Name1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@H]32)CC1
InChIInChI=1S/C32H50O7Si/c1-9-36-29(34)32(14-15-32)30(35)38-26-17-20(2)16-22-11-10-21(3)25(28(22)26)13-12-23-18-24(19-27(33)37-23)39-40(7,8)31(4,5)6/h10-11,16,20-21,23-26,28H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,28-/m0/s1
InChIKeyLCYBPMOWGUOTQR-ZNFHGHDDSA-N
XLogP6.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate (CID 14233948) is 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@H]32)CC1.
What is the InChIKey of 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate?
The InChIKey is LCYBPMOWGUOTQR-ZNFHGHDDSA-N. The full InChI is InChI=1S/C32H50O7Si/c1-9-36-29(34)32(14-15-32)30(35)38-26-17-20(2)16-22-11-10-21(3)25(28(22)26)13-12-23-18-24(19-27(33)37-23)39-40(7,8)31(4,5)6/h10-11,16,20-21,23-26,28H,9,12-15,17-19H2,1-8H3/t20-,21-,23+,24+,25-,26-,28-/m0/s1.
What are the key properties of 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate?
1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate has a molecular weight of 574.83 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-[(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-O-ethyl cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 14233948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).