(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one

C49H70O10Si — CID 99772630

IUPAC(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C
InChIInChI=1S/C49H70O10Si/c1-10-42(55-30-36-17-13-11-14-18-36)47(57-32-38-21-23-39(53-6)24-22-38)45(56-31-37-19-15-12-16-20-37)40-29-43(50)49(51)26-25-41(48(49,3)4)46(58-33-52-5)44(35(40)2)59-34-54-27-28-60(7,8)9/h10-24,35,40-42,44-47,51H,1,25-34H2,2-9H3/t35-,40+,41+,42+,44+,45+,46-,47-,49+/m1/s1
InChIKeySUIMSSYQZHKLAO-MBPPLDEYSA-N
MW847.17 g/mol
LogP9.02
Rot. Bonds23

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

(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one (PubChem CID 99772630) has the molecular formula C49H70O10Si and a molecular weight of 847.17 g/mol. Its IUPAC name is (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
PubChem CID99772630
Molecular FormulaC49H70O10Si
Molecular Weight847.17 g/mol
Exact Mass846.47
IUPAC Name(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C
InChIInChI=1S/C49H70O10Si/c1-10-42(55-30-36-17-13-11-14-18-36)47(57-32-38-21-23-39(53-6)24-22-38)45(56-31-37-19-15-12-16-20-37)40-29-43(50)49(51)26-25-41(48(49,3)4)46(58-33-52-5)44(35(40)2)59-34-54-27-28-60(7,8)9/h10-24,35,40-42,44-47,51H,1,25-34H2,2-9H3/t35-,40+,41+,42+,44+,45+,46-,47-,49+/m1/s1
InChIKeySUIMSSYQZHKLAO-MBPPLDEYSA-N
XLogP9.02
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one?
The IUPAC name of (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one (CID 99772630) is (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one.
What is the SMILES notation for (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one?
The canonical SMILES for (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one is C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccccc1)[C@H]1CC(=O)[C@@]2(O)CC[C@@H]([C@@H](OCOC)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1C)C2(C)C.
What is the InChIKey of (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one?
The InChIKey is SUIMSSYQZHKLAO-MBPPLDEYSA-N. The full InChI is InChI=1S/C49H70O10Si/c1-10-42(55-30-36-17-13-11-14-18-36)47(57-32-38-21-23-39(53-6)24-22-38)45(56-31-37-19-15-12-16-20-37)40-29-43(50)49(51)26-25-41(48(49,3)4)46(58-33-52-5)44(35(40)2)59-34-54-27-28-60(7,8)9/h10-24,35,40-42,44-47,51H,1,25-34H2,2-9H3/t35-,40+,41+,42+,44+,45+,46-,47-,49+/m1/s1.
What are the key properties of (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one?
(1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one has a molecular weight of 847.17 g/mol, XLogP of 9.02, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S,7R,8R)-1-hydroxy-7-(methoxymethoxy)-4-[(1S,2R,3S)-2-[(4-methoxyphenyl)methoxy]-1,3-bis(phenylmethoxy)pent-4-enyl]-5,11,11-trimethyl-6-(2-trimethylsilylethoxymethoxy)bicyclo[6.2.1]undecan-2-one is sourced from PubChem (CID 99772630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).