(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione

C41H74O8Si2 — CID 89325825

IUPAC(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC(OC)C(C)C1OC1C(O[Si](CC)(CC)CC)C(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CC[C@@](C)(O)C(=O)/C=C/C1C
InChIInChI=1S/C41H74O8Si2/c1-14-34(45-13)32(11)39-40(47-39)38(49-51(18-5,19-6)20-7)30(9)23-21-22-29(8)37-31(10)24-25-35(42)41(12,44)27-26-33(28-36(43)46-37)48-50(15-2,16-3)17-4/h21-25,30-34,37-40,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,37?,38?,39?,40?,41-/m1/s1
InChIKeyMOGVNBDCVGCSTB-LTZNCNSMSA-N
MW751.21 g/mol
LogP9.34
Rot. Bonds19

About (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione

(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 89325825) has the molecular formula C41H74O8Si2 and a molecular weight of 751.21 g/mol. Its IUPAC name is (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
PubChem CID89325825
Molecular FormulaC41H74O8Si2
Molecular Weight751.21 g/mol
Exact Mass750.49
IUPAC Name(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC(OC)C(C)C1OC1C(O[Si](CC)(CC)CC)C(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CC[C@@](C)(O)C(=O)/C=C/C1C
InChIInChI=1S/C41H74O8Si2/c1-14-34(45-13)32(11)39-40(47-39)38(49-51(18-5,19-6)20-7)30(9)23-21-22-29(8)37-31(10)24-25-35(42)41(12,44)27-26-33(28-36(43)46-37)48-50(15-2,16-3)17-4/h21-25,30-34,37-40,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,37?,38?,39?,40?,41-/m1/s1
InChIKeyMOGVNBDCVGCSTB-LTZNCNSMSA-N
XLogP9.34
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.21
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione (CID 89325825) is (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione is CCC(OC)C(C)C1OC1C(O[Si](CC)(CC)CC)C(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CC[C@@](C)(O)C(=O)/C=C/C1C.
What is the InChIKey of (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is MOGVNBDCVGCSTB-LTZNCNSMSA-N. The full InChI is InChI=1S/C41H74O8Si2/c1-14-34(45-13)32(11)39-40(47-39)38(49-51(18-5,19-6)20-7)30(9)23-21-22-29(8)37-31(10)24-25-35(42)41(12,44)27-26-33(28-36(43)46-37)48-50(15-2,16-3)17-4/h21-25,30-34,37-40,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,37?,38?,39?,40?,41-/m1/s1.
What are the key properties of (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
(7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 751.21 g/mol, XLogP of 9.34, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9E)-7-hydroxy-12-[(2E,4E)-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methyl-7-triethylsilyloxyhepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 89325825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).