(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid

C36H70O12Si — CID 90748643

About (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid

(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid (PubChem CID 90748643) has the molecular formula C36H70O12Si and a molecular weight of 723.03 g/mol. Its IUPAC name is (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
• PubChem CID: 90748643
• Molecular Formula: C36H70O12Si
• Molecular Weight: 723.03 g/mol
• Exact Mass: 722.46
• IUPAC Name: (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid
• SMILES: CCC(/C=C(/C)C(O)C[C@@H](C[C@@H](O)C(C)(C)C1(O)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)O)C[C@H](OC)[C@@H]1C)OC)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H70O12Si/c1-15-25(21-47-49(13,14)34(4,5)6)16-23(2)28(37)17-26(43-10)20-31(38)35(7,8)36(41)24(3)29(44-11)18-27(48-36)19-30(45-12)32(33(39)40)46-22-42-9/h16,24-32,37-38,41H,15,17-22H2,1-14H3,(H,39,40)/b23-16-/t24-,25?,26-,27-,28?,29-,30-,31+,32+,36?/m0/s1
• InChIKey: NFRBVDUQTRVULF-AARWJNEESA-N
• XLogP: 5.13
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid?

The IUPAC name of (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid (CID 90748643) is (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid.

What is the SMILES notation for (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid?

The canonical SMILES for (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid is CCC(/C=C(/C)C(O)C[C@@H](C[C@@H](O)C(C)(C)C1(O)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)O)C[C@H](OC)[C@@H]1C)OC)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid?

The InChIKey is NFRBVDUQTRVULF-AARWJNEESA-N. The full InChI is InChI=1S/C36H70O12Si/c1-15-25(21-47-49(13,14)34(4,5)6)16-23(2)28(37)17-26(43-10)20-31(38)35(7,8)36(41)24(3)29(44-11)18-27(48-36)19-30(45-12)32(33(39)40)46-22-42-9/h16,24-32,37-38,41H,15,17-22H2,1-14H3,(H,39,40)/b23-16-/t24-,25?,26-,27-,28?,29-,30-,31+,32+,36?/m0/s1.

What are the key properties of (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid?

(2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid has a molecular weight of 723.03 g/mol, XLogP of 5.13, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-[(2S,4S,5S)-6-[(Z,3R,5S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dihydroxy-5-methoxy-2,8-dimethyldodec-8-en-2-yl]-6-hydroxy-4-methoxy-5-methyloxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoic acid is sourced from PubChem (CID 90748643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).