(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one

C29H51IO8Si — CID 155930032

IUPAC(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one
SMILESCO[C@@]12CC[C@H]3CC[C@@H](O3)C(=O)O[C@@H](C[C@@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)CCC[C@@H](O1)[C@@H](C)[C@H](O)[C@H]2O
InChIInChI=1S/C29H51IO8Si/c1-19-23-12-8-10-21(18-22(11-9-17-30)38-39(6,7)28(2,3)4)36-27(33)24-14-13-20(35-24)15-16-29(34-5,37-23)26(32)25(19)31/h9,17,19-26,31-32H,8,10-16,18H2,1-7H3/b17-9-/t19-,20-,21-,22-,23-,24-,25+,26-,29+/m1/s1
InChIKeyCXNBWIBQHWFAHU-ILSOOIAISA-N
MW682.71 g/mol
LogP5.63
Rot. Bonds7

About (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one

(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one (PubChem CID 155930032) has the molecular formula C29H51IO8Si and a molecular weight of 682.71 g/mol. Its IUPAC name is (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one.

Molecular Properties

Compound Name(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one
PubChem CID155930032
Molecular FormulaC29H51IO8Si
Molecular Weight682.71 g/mol
Exact Mass682.24
IUPAC Name(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one
SMILESCO[C@@]12CC[C@H]3CC[C@@H](O3)C(=O)O[C@@H](C[C@@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)CCC[C@@H](O1)[C@@H](C)[C@H](O)[C@H]2O
InChIInChI=1S/C29H51IO8Si/c1-19-23-12-8-10-21(18-22(11-9-17-30)38-39(6,7)28(2,3)4)36-27(33)24-14-13-20(35-24)15-16-29(34-5,37-23)26(32)25(19)31/h9,17,19-26,31-32H,8,10-16,18H2,1-7H3/b17-9-/t19-,20-,21-,22-,23-,24-,25+,26-,29+/m1/s1
InChIKeyCXNBWIBQHWFAHU-ILSOOIAISA-N
XLogP5.63
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.71
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one with MolForge

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Related Compounds

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(3R)-3-hydroxy-2-methylhex-5-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11330674
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate
CID 11433272
methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 54752866
(1S,5R,7R,8R,11S,12R,13S)-7-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-5-[(E)-4-iodobut-3-enyl]-1-methoxy-5,8,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 101900948

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one?
The IUPAC name of (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one (CID 155930032) is (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one.
What is the SMILES notation for (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one?
The canonical SMILES for (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one is CO[C@@]12CC[C@H]3CC[C@@H](O3)C(=O)O[C@@H](C[C@@H](C/C=C\I)O[Si](C)(C)C(C)(C)C)CCC[C@@H](O1)[C@@H](C)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one?
The InChIKey is CXNBWIBQHWFAHU-ILSOOIAISA-N. The full InChI is InChI=1S/C29H51IO8Si/c1-19-23-12-8-10-21(18-22(11-9-17-30)38-39(6,7)28(2,3)4)36-27(33)24-14-13-20(35-24)15-16-29(34-5,37-23)26(32)25(19)31/h9,17,19-26,31-32H,8,10-16,18H2,1-7H3/b17-9-/t19-,20-,21-,22-,23-,24-,25+,26-,29+/m1/s1.
What are the key properties of (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one?
(1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one has a molecular weight of 682.71 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,10R,14R,15S,16S,17R)-10-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-16,17-dihydroxy-1-methoxy-15-methyl-9,18,19-trioxatricyclo[12.3.1.14,7]nonadecan-8-one is sourced from PubChem (CID 155930032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).