(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one

C48H66O12 — CID 99694893

IUPAC(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C
InChIInChI=1S/C48H66O12/c1-9-43(57-29-37-17-21-39(54-8)22-18-37)47(60-30-35-13-11-10-12-14-35,31-56-28-36-15-19-38(53-7)20-16-36)41-27-42(49)48(50)24-23-40(46(48,3)4)45(58-32-52-6)44(34(41)2)59-33-55-26-25-51-5/h9-22,34,40-41,43-45,50H,1,23-33H2,2-8H3/t34-,40+,41+,43-,44+,45-,47-,48+/m1/s1
InChIKeyXAIFDVYDXRNKLL-LGRNNCKGSA-N
MW835.04 g/mol
LogP7.33
Rot. Bonds24

About (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one

(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one (PubChem CID 99694893) has the molecular formula C48H66O12 and a molecular weight of 835.04 g/mol. Its IUPAC name is (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one
PubChem CID99694893
Molecular FormulaC48H66O12
Molecular Weight835.04 g/mol
Exact Mass834.46
IUPAC Name(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C
InChIInChI=1S/C48H66O12/c1-9-43(57-29-37-17-21-39(54-8)22-18-37)47(60-30-35-13-11-10-12-14-35,31-56-28-36-15-19-38(53-7)20-16-36)41-27-42(49)48(50)24-23-40(46(48,3)4)45(58-32-52-6)44(34(41)2)59-33-55-26-25-51-5/h9-22,34,40-41,43-45,50H,1,23-33H2,2-8H3/t34-,40+,41+,43-,44+,45-,47-,48+/m1/s1
InChIKeyXAIFDVYDXRNKLL-LGRNNCKGSA-N
XLogP7.33
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one?
The IUPAC name of (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one (CID 99694893) is (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one.
What is the SMILES notation for (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one?
The canonical SMILES for (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one is C=C[C@@H](OCc1ccc(OC)cc1)[C@](COCc1ccc(OC)cc1)(OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCCOC)[C@@H]1C)C2(C)C.
What is the InChIKey of (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one?
The InChIKey is XAIFDVYDXRNKLL-LGRNNCKGSA-N. The full InChI is InChI=1S/C48H66O12/c1-9-43(57-29-37-17-21-39(54-8)22-18-37)47(60-30-35-13-11-10-12-14-35,31-56-28-36-15-19-38(53-7)20-16-36)41-27-42(49)48(50)24-23-40(46(48,3)4)45(58-32-52-6)44(34(41)2)59-33-55-26-25-51-5/h9-22,34,40-41,43-45,50H,1,23-33H2,2-8H3/t34-,40+,41+,43-,44+,45-,47-,48+/m1/s1.
What are the key properties of (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one?
(1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one has a molecular weight of 835.04 g/mol, XLogP of 7.33, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S,7R,8R)-4-[(2S,3R)-1,3-bis[(4-methoxyphenyl)methoxy]-2-phenylmethoxypent-4-en-2-yl]-1-hydroxy-6-(2-methoxyethoxymethoxy)-7-(methoxymethoxy)-5,11,11-trimethylbicyclo[6.2.1]undecan-2-one is sourced from PubChem (CID 99694893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).