(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C24H34O7Si — CID 140887303

IUPAC(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCC[Si](C)(C)O
InChIInChI=1S/C24H34O7Si/c1-12(2)22-17(30-22)18-24(31-18)21(3)7-6-13-14(11-28-19(13)25)15(21)10-16-23(24,29-16)20(22)27-8-9-32(4,5)26/h12,15-18,20,26H,6-11H2,1-5H3/t15-,16-,17-,18-,20+,21-,22-,23+,24+/m0/s1
InChIKeyCEIFBGGZKMANEZ-ITRZRQIZSA-N
MW462.62 g/mol
LogP2.32
Rot. Bonds5

About (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 140887303) has the molecular formula C24H34O7Si and a molecular weight of 462.62 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID140887303
Molecular FormulaC24H34O7Si
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCC[Si](C)(C)O
InChIInChI=1S/C24H34O7Si/c1-12(2)22-17(30-22)18-24(31-18)21(3)7-6-13-14(11-28-19(13)25)15(21)10-16-23(24,29-16)20(22)27-8-9-32(4,5)26/h12,15-18,20,26H,6-11H2,1-5H3/t15-,16-,17-,18-,20+,21-,22-,23+,24+/m0/s1
InChIKeyCEIFBGGZKMANEZ-ITRZRQIZSA-N
XLogP2.32
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 140887303) is (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCC[Si](C)(C)O.
What is the InChIKey of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is CEIFBGGZKMANEZ-ITRZRQIZSA-N. The full InChI is InChI=1S/C24H34O7Si/c1-12(2)22-17(30-22)18-24(31-18)21(3)7-6-13-14(11-28-19(13)25)15(21)10-16-23(24,29-16)20(22)27-8-9-32(4,5)26/h12,15-18,20,26H,6-11H2,1-5H3/t15-,16-,17-,18-,20+,21-,22-,23+,24+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 462.62 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-8-[2-[hydroxy(dimethyl)silyl]ethoxy]-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 140887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).