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] 3-O-methyl 2,2-dimethylpropanedioate

C31H50O7Si — CID 14257364

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] 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)O[C@H]1C[C@@H](C)C=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]21
InChIInChI=1S/C31H50O7Si/c1-19-15-21-12-11-20(2)24(27(21)25(16-19)37-29(34)31(6,7)28(33)35-8)14-13-22-17-23(18-26(32)36-22)38-39(9,10)30(3,4)5/h11-12,15,19-20,22-25,27H,13-14,16-18H2,1-10H3/t19-,20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyZFUPXOWYRXVUOD-SSFSUTQVSA-N
MW562.82 g/mol
LogP6.38
Rot. Bonds8

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] 3-O-methyl 2,2-dimethylpropanedioate

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] 3-O-methyl 2,2-dimethylpropanedioate (PubChem CID 14257364) has the molecular formula C31H50O7Si and a molecular weight of 562.82 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] 3-O-methyl 2,2-dimethylpropanedioate.

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] 3-O-methyl 2,2-dimethylpropanedioate
PubChem CID14257364
Molecular FormulaC31H50O7Si
Molecular Weight562.82 g/mol
Exact Mass562.33
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] 3-O-methyl 2,2-dimethylpropanedioate
SMILESCOC(=O)C(C)(C)C(=O)O[C@H]1C[C@@H](C)C=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]21
InChIInChI=1S/C31H50O7Si/c1-19-15-21-12-11-20(2)24(27(21)25(16-19)37-29(34)31(6,7)28(33)35-8)14-13-22-17-23(18-26(32)36-22)38-39(9,10)30(3,4)5/h11-12,15,19-20,22-25,27H,13-14,16-18H2,1-10H3/t19-,20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyZFUPXOWYRXVUOD-SSFSUTQVSA-N
XLogP6.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 56.38
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] 3-O-methyl 2,2-dimethylpropanedioate with MolForge

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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] 3-O-methyl 2,2-dimethylpropanedioate?
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] 3-O-methyl 2,2-dimethylpropanedioate (CID 14257364) 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] 3-O-methyl 2,2-dimethylpropanedioate.
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] 3-O-methyl 2,2-dimethylpropanedioate?
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] 3-O-methyl 2,2-dimethylpropanedioate is COC(=O)C(C)(C)C(=O)O[C@H]1C[C@@H](C)C=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]21.
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] 3-O-methyl 2,2-dimethylpropanedioate?
The InChIKey is ZFUPXOWYRXVUOD-SSFSUTQVSA-N. The full InChI is InChI=1S/C31H50O7Si/c1-19-15-21-12-11-20(2)24(27(21)25(16-19)37-29(34)31(6,7)28(33)35-8)14-13-22-17-23(18-26(32)36-22)38-39(9,10)30(3,4)5/h11-12,15,19-20,22-25,27H,13-14,16-18H2,1-10H3/t19-,20-,22+,23+,24-,25-,27-/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] 3-O-methyl 2,2-dimethylpropanedioate?
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] 3-O-methyl 2,2-dimethylpropanedioate has a molecular weight of 562.82 g/mol, XLogP of 6.38, 8 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] 3-O-methyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 14257364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).