(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C22H39IO5Si — CID 71492081

IUPAC(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\I)[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
InChIInChI=1S/C22H39IO5Si/c1-15-9-10-18(24)22(6,26)12-11-17(28-29(7,8)21(3,4)5)13-19(25)27-20(15)16(2)14-23/h9-10,14-15,17-18,20,24,26H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,18-,20-,22+/m0/s1
InChIKeyJGWAREYEQLTEGK-HCACWJEBSA-N
MW538.54 g/mol
LogP5.12
Rot. Bonds3

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

(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 71492081) has the molecular formula C22H39IO5Si and a molecular weight of 538.54 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-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-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID71492081
Molecular FormulaC22H39IO5Si
Molecular Weight538.54 g/mol
Exact Mass538.16
IUPAC Name(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\I)[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
InChIInChI=1S/C22H39IO5Si/c1-15-9-10-18(24)22(6,26)12-11-17(28-29(7,8)21(3,4)5)13-19(25)27-20(15)16(2)14-23/h9-10,14-15,17-18,20,24,26H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,18-,20-,22+/m0/s1
InChIKeyJGWAREYEQLTEGK-HCACWJEBSA-N
XLogP5.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-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-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 71492081) is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-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-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-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-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is C/C(=C\I)[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-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is JGWAREYEQLTEGK-HCACWJEBSA-N. The full InChI is InChI=1S/C22H39IO5Si/c1-15-9-10-18(24)22(6,26)12-11-17(28-29(7,8)21(3,4)5)13-19(25)27-20(15)16(2)14-23/h9-10,14-15,17-18,20,24,26H,11-13H2,1-8H3/b10-9+,16-14+/t15-,17+,18-,20-,22+/m0/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 538.54 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 71492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).