(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione

C21H33FO6Si — CID 10025608

IUPAC(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
SMILESCC(C)[Si]1(C(C)C)OCC[C@H](C)OC(=O)[C@@]23C=C[C@@H](OC2=O)[C@H](CCCF)[C@@H]3O1
InChIInChI=1S/C21H33FO6Si/c1-13(2)29(14(3)4)25-12-9-15(5)26-19(23)21-10-8-17(27-20(21)24)16(7-6-11-22)18(21)28-29/h8,10,13-18H,6-7,9,11-12H2,1-5H3/t15-,16-,17+,18-,21-/m0/s1
InChIKeySIZIFBOBXZZQNM-CURYNPBISA-N
MW428.57 g/mol
LogP3.83
Rot. Bonds5

About (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione

(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione (PubChem CID 10025608) has the molecular formula C21H33FO6Si and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione.

Molecular Properties

Compound Name(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
PubChem CID10025608
Molecular FormulaC21H33FO6Si
Molecular Weight428.57 g/mol
Exact Mass428.20
IUPAC Name(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
SMILESCC(C)[Si]1(C(C)C)OCC[C@H](C)OC(=O)[C@@]23C=C[C@@H](OC2=O)[C@H](CCCF)[C@@H]3O1
InChIInChI=1S/C21H33FO6Si/c1-13(2)29(14(3)4)25-12-9-15(5)26-19(23)21-10-8-17(27-20(21)24)16(7-6-11-22)18(21)28-29/h8,10,13-18H,6-7,9,11-12H2,1-5H3/t15-,16-,17+,18-,21-/m0/s1
InChIKeySIZIFBOBXZZQNM-CURYNPBISA-N
XLogP3.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The IUPAC name of (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione (CID 10025608) is (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione.
What is the SMILES notation for (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The canonical SMILES for (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione is CC(C)[Si]1(C(C)C)OCC[C@H](C)OC(=O)[C@@]23C=C[C@@H](OC2=O)[C@H](CCCF)[C@@H]3O1.
What is the InChIKey of (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
The InChIKey is SIZIFBOBXZZQNM-CURYNPBISA-N. The full InChI is InChI=1S/C21H33FO6Si/c1-13(2)29(14(3)4)25-12-9-15(5)26-19(23)21-10-8-17(27-20(21)24)16(7-6-11-22)18(21)28-29/h8,10,13-18H,6-7,9,11-12H2,1-5H3/t15-,16-,17+,18-,21-/m0/s1.
What are the key properties of (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione?
(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione has a molecular weight of 428.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione is sourced from PubChem (CID 10025608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).