(7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione

C41H76O8Si2 — CID 89325259

IUPAC(7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC(OC)C(C)CC(O)C(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/C41H76O8Si2/c1-14-36(46-13)33(11)28-35(42)40(49-51(18-5,19-6)20-7)31(9)23-21-22-30(8)39-32(10)24-25-37(43)41(12,45)27-26-34(29-38(44)47-39)48-50(15-2,16-3)17-4/h21-25,31-36,39-40,42,45H,14-20,26-29H2,1-13H3/b23-21+,25-24+,30-22+/t31?,32?,33?,34?,35?,36?,39?,40?,41-/m1/s1
InChIKeyGGSFDTNZBVYFEO-HZVAMXIJSA-N
MW753.22 g/mol
LogP9.33
Rot. Bonds20

About (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione

(7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 89325259) has the molecular formula C41H76O8Si2 and a molecular weight of 753.22 g/mol. Its IUPAC name is (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-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)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
PubChem CID89325259
Molecular FormulaC41H76O8Si2
Molecular Weight753.22 g/mol
Exact Mass752.51
IUPAC Name(7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC(OC)C(C)CC(O)C(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/C41H76O8Si2/c1-14-36(46-13)33(11)28-35(42)40(49-51(18-5,19-6)20-7)31(9)23-21-22-30(8)39-32(10)24-25-37(43)41(12,45)27-26-34(29-38(44)47-39)48-50(15-2,16-3)17-4/h21-25,31-36,39-40,42,45H,14-20,26-29H2,1-13H3/b23-21+,25-24+,30-22+/t31?,32?,33?,34?,35?,36?,39?,40?,41-/m1/s1
InChIKeyGGSFDTNZBVYFEO-HZVAMXIJSA-N
XLogP9.33
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.22
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-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)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione (CID 89325259) is (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-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)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-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)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione is CCC(OC)C(C)CC(O)C(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)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is GGSFDTNZBVYFEO-HZVAMXIJSA-N. The full InChI is InChI=1S/C41H76O8Si2/c1-14-36(46-13)33(11)28-35(42)40(49-51(18-5,19-6)20-7)31(9)23-21-22-30(8)39-32(10)24-25-37(43)41(12,45)27-26-34(29-38(44)47-39)48-50(15-2,16-3)17-4/h21-25,31-36,39-40,42,45H,14-20,26-29H2,1-13H3/b23-21+,25-24+,30-22+/t31?,32?,33?,34?,35?,36?,39?,40?,41-/m1/s1.
What are the key properties of (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione?
(7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 753.22 g/mol, XLogP of 9.33, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9E)-7-hydroxy-12-[(2E,4E)-8-hydroxy-11-methoxy-6,10-dimethyl-7-triethylsilyloxytrideca-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 89325259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).