(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one

About (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one

(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one (PubChem CID 71681767) has the molecular formula C30H51IO5Si and a molecular weight of 646.72 g/mol. Its IUPAC name is (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one.

Molecular Properties

Compound Name	(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
PubChem CID	71681767
Molecular Formula	C30H51IO5Si
Molecular Weight	646.72 g/mol
Exact Mass	646.26
IUPAC Name	(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one
SMILES	CC(C)[Si](O[C@H]1C[C@H]2CC(=O)O[C@@H](/C=C/I)C/C=C/CC[C@H]3CCC[C@@H](C[C@@H](C1)O2)O3)(C(C)C)C(C)C
InChI	InChI=1S/C30H51IO5Si/c1-21(2)37(22(3)4,23(5)6)36-29-18-27-17-26-14-10-13-24(33-26)11-8-7-9-12-25(15-16-31)35-30(32)20-28(19-29)34-27/h7,9,15-16,21-29H,8,10-14,17-20H2,1-6H3/b9-7+,16-15+/t24-,25+,26-,27-,28-,29+/m0/s1
InChIKey	LCUNCCMFJBNPPF-FMBIOSSTSA-N
XLogP	8.41
TPSA	53.99 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?

The IUPAC name of (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one (CID 71681767) is (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one.

What is the SMILES notation for (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?

The canonical SMILES for (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one is CC(C)[Si](O[C@H]1C[C@H]2CC(=O)O[C@@H](/C=C/I)C/C=C/CC[C@H]3CCC[C@@H](C[C@@H](C1)O2)O3)(C(C)C)C(C)C.

What is the InChIKey of (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?

The InChIKey is LCUNCCMFJBNPPF-FMBIOSSTSA-N. The full InChI is InChI=1S/C30H51IO5Si/c1-21(2)37(22(3)4,23(5)6)36-29-18-27-17-26-14-10-13-24(33-26)11-8-7-9-12-25(15-16-31)35-30(32)20-28(19-29)34-27/h7,9,15-16,21-29H,8,10-14,17-20H2,1-6H3/b9-7+,16-15+/t24-,25+,26-,27-,28-,29+/m0/s1.

What are the key properties of (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one?

(1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one has a molecular weight of 646.72 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R,7S,11R,13E,17R)-11-[(E)-2-iodoethenyl]-5-tri(propan-2-yl)silyloxy-10,21,22-trioxatricyclo[15.3.1.13,7]docos-13-en-9-one is sourced from PubChem (CID 71681767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).