[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate

C38H54O6Si — CID 158102385

IUPAC[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
SMILESCC[C@]1(CO)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C38H54O6Si/c1-8-37(25-39)23-31(36(7)26(2)19-21-38(27(3)34(37)42)22-20-30(40)33(36)38)44-32(41)24-43-45(35(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,26-27,31,33-34,39,42H,8,19-25H2,1-7H3/t26-,27+,31-,33?,34+,36+,37-,38+/m1/s1
InChIKeyCNXDNUZONIJFQN-RCARSTGZSA-N
MW634.93 g/mol
LogP5.67
Rot. Bonds8

About [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate

[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate (PubChem CID 158102385) has the molecular formula C38H54O6Si and a molecular weight of 634.93 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
PubChem CID158102385
Molecular FormulaC38H54O6Si
Molecular Weight634.93 g/mol
Exact Mass634.37
IUPAC Name[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
SMILESCC[C@]1(CO)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C38H54O6Si/c1-8-37(25-39)23-31(36(7)26(2)19-21-38(27(3)34(37)42)22-20-30(40)33(36)38)44-32(41)24-43-45(35(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,26-27,31,33-34,39,42H,8,19-25H2,1-7H3/t26-,27+,31-,33?,34+,36+,37-,38+/m1/s1
InChIKeyCNXDNUZONIJFQN-RCARSTGZSA-N
XLogP5.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.93
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate with MolForge

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Related Compounds

CID 159961983
CID 159961983
[(1S,2S,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4-bis(hydroxymethyl)-7,14-dimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 158212654
[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-phosphanyloxyacetate
CID 162090659
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-aminobenzoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
CID 73353350
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CID 15954755
tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 59438711
[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168783182
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxochromene-3-carboxylate
CID 10163576

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate (CID 158102385) is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate is CC[C@]1(CO)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate?
The InChIKey is CNXDNUZONIJFQN-RCARSTGZSA-N. The full InChI is InChI=1S/C38H54O6Si/c1-8-37(25-39)23-31(36(7)26(2)19-21-38(27(3)34(37)42)22-20-30(40)33(36)38)44-32(41)24-43-45(35(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,26-27,31,33-34,39,42H,8,19-25H2,1-7H3/t26-,27+,31-,33?,34+,36+,37-,38+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate?
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate has a molecular weight of 634.93 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate is sourced from PubChem (CID 158102385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).