(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C40H74O7Si2 — CID 59444744

About (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 59444744) has the molecular formula C40H74O7Si2 and a molecular weight of 723.20 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• PubChem CID: 59444744
• Molecular Formula: C40H74O7Si2
• Molecular Weight: 723.20 g/mol
• Exact Mass: 722.50
• IUPAC Name: (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
• SMILES: CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
• InChI: InChI=1S/C40H74O7Si2/c1-17-32(47-49(15,16)39(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34(41)40(12,43)24-23-31(26-35(42)45-36)46-48(13,14)38(6,7)8/h18-22,27,29-34,36-37,41,43H,17,23-26H2,1-16H3/b19-18+,22-21+,28-20+/t27-,29+,30-,31-,32-,33+,34+,36-,37-,40-/m1/s1
• InChIKey: VACCBVRQLSQVER-OQGFXRBPSA-N
• XLogP: 9.51
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.20
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The IUPAC name of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 59444744) is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C.

What is the InChIKey of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

The InChIKey is VACCBVRQLSQVER-OQGFXRBPSA-N. The full InChI is InChI=1S/C40H74O7Si2/c1-17-32(47-49(15,16)39(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34(41)40(12,43)24-23-31(26-35(42)45-36)46-48(13,14)38(6,7)8/h18-22,27,29-34,36-37,41,43H,17,23-26H2,1-16H3/b19-18+,22-21+,28-20+/t27-,29+,30-,31-,32-,33+,34+,36-,37-,40-/m1/s1.

What are the key properties of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?

(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 723.20 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 59444744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).