(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol

C54H82O13Si — CID 99961742

IUPAC(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C
InChIInChI=1S/C54H82O13Si/c1-12-47(62-33-41-18-22-43(58-7)23-19-41)52(64-35-42-20-24-44(59-8)25-21-42)50(63-34-40-16-14-13-15-17-40)45-32-48(55)54(67-38-61-30-31-68(9,10)11)27-26-46(53(54,3)4)51(65-36-57-6)49(39(45)2)66-37-60-29-28-56-5/h12-25,39,45-52,55H,1,26-38H2,2-11H3/t39-,45+,46+,47+,48+,49+,50-,51-,52+,54+/m1/s1
InChIKeyQQXYAWAVGJMFCG-VODVQQQZSA-N
MW967.32 g/mol
LogP9.46
Rot. Bonds30

About (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol

(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol (PubChem CID 99961742) has the molecular formula C54H82O13Si and a molecular weight of 967.32 g/mol. Its IUPAC name is (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol
PubChem CID99961742
Molecular FormulaC54H82O13Si
Molecular Weight967.32 g/mol
Exact Mass966.55
IUPAC Name(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol
SMILESC=C[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C
InChIInChI=1S/C54H82O13Si/c1-12-47(62-33-41-18-22-43(58-7)23-19-41)52(64-35-42-20-24-44(59-8)25-21-42)50(63-34-40-16-14-13-15-17-40)45-32-48(55)54(67-38-61-30-31-68(9,10)11)27-26-46(53(54,3)4)51(65-36-57-6)49(39(45)2)66-37-60-29-28-56-5/h12-25,39,45-52,55H,1,26-38H2,2-11H3/t39-,45+,46+,47+,48+,49+,50-,51-,52+,54+/m1/s1
InChIKeyQQXYAWAVGJMFCG-VODVQQQZSA-N
XLogP9.46
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.32
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol?
The IUPAC name of (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol (CID 99961742) is (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol.
What is the SMILES notation for (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol?
The canonical SMILES for (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol is C=C[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccc(OC)cc1)[C@H](OCc1ccccc1)[C@H]1C[C@H](O)[C@@]2(OCOCC[Si](C)(C)C)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C.
What is the InChIKey of (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol?
The InChIKey is QQXYAWAVGJMFCG-VODVQQQZSA-N. The full InChI is InChI=1S/C54H82O13Si/c1-12-47(62-33-41-18-22-43(58-7)23-19-41)52(64-35-42-20-24-44(59-8)25-21-42)50(63-34-40-16-14-13-15-17-40)45-32-48(55)54(67-38-61-30-31-68(9,10)11)27-26-46(53(54,3)4)51(65-36-57-6)49(39(45)2)66-37-60-29-28-56-5/h12-25,39,45-52,55H,1,26-38H2,2-11H3/t39-,45+,46+,47+,48+,49+,50-,51-,52+,54+/m1/s1.
What are the key properties of (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol?
(1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol has a molecular weight of 967.32 g/mol, XLogP of 9.46, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6S,7R,8R)-4-[(1R,2S,3S)-2,3-bis[(4-methoxyphenyl)methoxy]-1-phenylmethoxypent-4-enyl]-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethyl-1-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-ol is sourced from PubChem (CID 99961742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).