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

C28H53IO4Si2 — CID 162445767

IUPAC(4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)OC1(C)C/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C28H53IO4Si2/c1-12-35(13-2,14-3)33-28(9)18-15-16-22(4)26(23(5)21-29)31-25(30)20-24(17-19-28)32-34(10,11)27(6,7)8/h15-16,21-22,24,26H,12-14,17-20H2,1-11H3/b16-15+,23-21+/t22-,24-,26-,28?/m0/s1
InChIKeyNZRVUJUXUBOSAZ-BMKBHKKUSA-N
MW636.80 g/mol
LogP9.17
Rot. Bonds8

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

(4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one (PubChem CID 162445767) has the molecular formula C28H53IO4Si2 and a molecular weight of 636.80 g/mol. Its IUPAC name is (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
PubChem CID162445767
Molecular FormulaC28H53IO4Si2
Molecular Weight636.80 g/mol
Exact Mass636.25
IUPAC Name(4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)OC1(C)C/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C28H53IO4Si2/c1-12-35(13-2,14-3)33-28(9)18-15-16-22(4)26(23(5)21-29)31-25(30)20-24(17-19-28)32-34(10,11)27(6,7)8/h15-16,21-22,24,26H,12-14,17-20H2,1-11H3/b16-15+,23-21+/t22-,24-,26-,28?/m0/s1
InChIKeyNZRVUJUXUBOSAZ-BMKBHKKUSA-N
XLogP9.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one with MolForge

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Related Compounds

(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one
CID 134949103
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3Z)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 134981891
Prosta-11,15-dien-1-oic acid, 7,9,13-tris[(trimethylsilyl)oxy], methyl ester
CID 5375250
(3R,4S,5S)-6-[(2S,3Z,5S,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethyl-2-triethylsilyloxydeca-3,8-dienyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-one
CID 11457090
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate
CID 57177002
(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 58542621
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 71492080
(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
(1-Iodo-2,4-dimethylhexa-1,5-dien-3-yl) 3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
CID 77992343

Frequently Asked Questions

What is the IUPAC name of (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one (CID 162445767) is (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one is CC[Si](CC)(CC)OC1(C)C/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The InChIKey is NZRVUJUXUBOSAZ-BMKBHKKUSA-N. The full InChI is InChI=1S/C28H53IO4Si2/c1-12-35(13-2,14-3)33-28(9)18-15-16-22(4)26(23(5)21-29)31-25(30)20-24(17-19-28)32-34(10,11)27(6,7)8/h15-16,21-22,24,26H,12-14,17-20H2,1-11H3/b16-15+,23-21+/t22-,24-,26-,28?/m0/s1.
What are the key properties of (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
(4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one has a molecular weight of 636.80 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 162445767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).