(7R,8S,9E)-7,8-dihydroxy-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-en-2-one

C41H76O8Si2 — CID 89325263

IUPAC(7R,8S,9E)-7,8-dihydroxy-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-en-2-one
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@@H](O)/C=C/C1C
InChIInChI=1S/C41H76O8Si2/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/h21-25,30-35,37-40,42,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41+/m0/s1
InChIKeyUVVWGBCQSLPHOW-SNJYVHJZSA-N
MW753.22 g/mol
LogP9.13
Rot. Bonds19

About (7R,8S,9E)-7,8-dihydroxy-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-en-2-one

(7R,8S,9E)-7,8-dihydroxy-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-en-2-one (PubChem CID 89325263) has the molecular formula C41H76O8Si2 and a molecular weight of 753.22 g/mol. Its IUPAC name is (7R,8S,9E)-7,8-dihydroxy-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-en-2-one.

Molecular Properties

Compound Name(7R,8S,9E)-7,8-dihydroxy-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-en-2-one
PubChem CID89325263
Molecular FormulaC41H76O8Si2
Molecular Weight753.22 g/mol
Exact Mass752.51
IUPAC Name(7R,8S,9E)-7,8-dihydroxy-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-en-2-one
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@@H](O)/C=C/C1C
InChIInChI=1S/C41H76O8Si2/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/h21-25,30-35,37-40,42,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41+/m0/s1
InChIKeyUVVWGBCQSLPHOW-SNJYVHJZSA-N
XLogP9.13
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.22
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9E)-7,8-dihydroxy-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-en-2-one?
The IUPAC name of (7R,8S,9E)-7,8-dihydroxy-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-en-2-one (CID 89325263) is (7R,8S,9E)-7,8-dihydroxy-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-en-2-one.
What is the SMILES notation for (7R,8S,9E)-7,8-dihydroxy-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-en-2-one?
The canonical SMILES for (7R,8S,9E)-7,8-dihydroxy-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-en-2-one 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@@H](O)/C=C/C1C.
What is the InChIKey of (7R,8S,9E)-7,8-dihydroxy-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-en-2-one?
The InChIKey is UVVWGBCQSLPHOW-SNJYVHJZSA-N. The full InChI is InChI=1S/C41H76O8Si2/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/h21-25,30-35,37-40,42,44H,14-20,26-28H2,1-13H3/b23-21+,25-24+,29-22+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41+/m0/s1.
What are the key properties of (7R,8S,9E)-7,8-dihydroxy-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-en-2-one?
(7R,8S,9E)-7,8-dihydroxy-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-en-2-one has a molecular weight of 753.22 g/mol, XLogP of 9.13, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9E)-7,8-dihydroxy-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-en-2-one is sourced from PubChem (CID 89325263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).