methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

C42H82O13Si2 — CID 11423034

About methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (PubChem CID 11423034) has the molecular formula C42H82O13Si2 and a molecular weight of 851.28 g/mol. Its IUPAC name is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
• PubChem CID: 11423034
• Molecular Formula: C42H82O13Si2
• Molecular Weight: 851.28 g/mol
• Exact Mass: 850.53
• IUPAC Name: methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
• SMILES: CC[C@@H](/C=C(/C)C(=O)C[C@H](O)C[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H82O13Si2/c1-18-30(27-53-56(16,17)40(6,7)8)22-29(5)33(44)23-31(43)24-36(45)41(9,10)42(51-15)38(55-57(19-2,20-3)21-4)35(49-13)26-32(54-42)25-34(48-12)37(39(46)50-14)52-28-47-11/h22,30-32,34-38,43,45H,18-21,23-28H2,1-17H3/b29-22-/t30-,31-,32+,34-,35-,36+,37+,38-,42+/m0/s1
• InChIKey: XVUKMUWKLOYKSC-KGBMWGHFSA-N
• XLogP: 7.18
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.28
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?

The IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (CID 11423034) is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.

What is the SMILES notation for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?

The canonical SMILES for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is CC[C@@H](/C=C(/C)C(=O)C[C@H](O)C[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?

The InChIKey is XVUKMUWKLOYKSC-KGBMWGHFSA-N. The full InChI is InChI=1S/C42H82O13Si2/c1-18-30(27-53-56(16,17)40(6,7)8)22-29(5)33(44)23-31(43)24-36(45)41(9,10)42(51-15)38(55-57(19-2,20-3)21-4)35(49-13)26-32(54-42)25-34(48-12)37(39(46)50-14)52-28-47-11/h22,30-32,34-38,43,45H,18-21,23-28H2,1-17H3/b29-22-/t30-,31-,32+,34-,35-,36+,37+,38-,42+/m0/s1.

What are the key properties of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate has a molecular weight of 851.28 g/mol, XLogP of 7.18, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is sourced from PubChem (CID 11423034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).