trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate

C32H54O3Si — CID 102461254

IUPACtrimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C(=O)O[Si](C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C32H54O3Si/c1-20(22(3)29(33)35-36(7,8)9)10-11-21(2)25-12-13-26-24-18-28(34-6)32-19-23(32)14-17-31(32,5)27(24)15-16-30(25,26)4/h10-11,20-28H,12-19H2,1-9H3/b11-10+/t20-,21-,22?,23-,24+,25-,26+,27+,28-,30-,31-,32+/m1/s1
InChIKeyYYOYDLLDVRFLHX-HRNHNXOZSA-N
MW514.87 g/mol
LogP8.11
Rot. Bonds7

About trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate

trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate (PubChem CID 102461254) has the molecular formula C32H54O3Si and a molecular weight of 514.87 g/mol. Its IUPAC name is trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate.

Molecular Properties

Compound Nametrimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate
PubChem CID102461254
Molecular FormulaC32H54O3Si
Molecular Weight514.87 g/mol
Exact Mass514.38
IUPAC Nametrimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C(=O)O[Si](C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C32H54O3Si/c1-20(22(3)29(33)35-36(7,8)9)10-11-21(2)25-12-13-26-24-18-28(34-6)32-19-23(32)14-17-31(32,5)27(24)15-16-30(25,26)4/h10-11,20-28H,12-19H2,1-9H3/b11-10+/t20-,21-,22?,23-,24+,25-,26+,27+,28-,30-,31-,32+/m1/s1
InChIKeyYYOYDLLDVRFLHX-HRNHNXOZSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.87
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11732395
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11111792
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169312055
(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
CID 20831048
(E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid
CID 23583065
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10764968
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10905997
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]pyridine
CID 169312028
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate?
The IUPAC name of trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate (CID 102461254) is trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate.
What is the SMILES notation for trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate?
The canonical SMILES for trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C(=O)O[Si](C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate?
The InChIKey is YYOYDLLDVRFLHX-HRNHNXOZSA-N. The full InChI is InChI=1S/C32H54O3Si/c1-20(22(3)29(33)35-36(7,8)9)10-11-21(2)25-12-13-26-24-18-28(34-6)32-19-23(32)14-17-31(32,5)27(24)15-16-30(25,26)4/h10-11,20-28H,12-19H2,1-9H3/b11-10+/t20-,21-,22?,23-,24+,25-,26+,27+,28-,30-,31-,32+/m1/s1.
What are the key properties of trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate?
trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate has a molecular weight of 514.87 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate is sourced from PubChem (CID 102461254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).