(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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

C25H36O7Si — CID 163735304

IUPAC(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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)O[Si](C)(C)[C@@]1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4
InChIInChI=1S/C25H36O7Si/c1-12(2)22-18(30-22)19-24(31-19)21(5)9-8-14-15(11-28-20(14)26)16(21)10-17-23(24,29-17)25(22,27)33(6,7)32-13(3)4/h12-13,16-19,27H,8-11H2,1-7H3/t16-,17-,18-,19-,21-,22-,23-,24+,25+/m0/s1
InChIKeyLDBRUDBYFNZWRU-KLNZJBFLSA-N
MW476.64 g/mol
LogP2.64
Rot. Bonds4

About (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 163735304) has the molecular formula C25H36O7Si and a molecular weight of 476.64 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 CID163735304
Molecular FormulaC25H36O7Si
Molecular Weight476.64 g/mol
Exact Mass476.22
IUPAC Name(1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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)O[Si](C)(C)[C@@]1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4
InChIInChI=1S/C25H36O7Si/c1-12(2)22-18(30-22)19-24(31-19)21(5)9-8-14-15(11-28-20(14)26)16(21)10-17-23(24,29-17)25(22,27)33(6,7)32-13(3)4/h12-13,16-19,27H,8-11H2,1-7H3/t16-,17-,18-,19-,21-,22-,23-,24+,25+/m0/s1
InChIKeyLDBRUDBYFNZWRU-KLNZJBFLSA-N
XLogP2.64
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.64
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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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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Related Compounds

(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-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)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-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 58607276
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 137472802
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
(1S,2S,4S,5S,7S,9S,11S)-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)-ene-8,17-dione
CID 51340235
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-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 176519917
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-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 162862726
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-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 155936984
8-hydroxy-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 5589
8-methoxy-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 121297650
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-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 121297651
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-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 10384027

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 163735304) is (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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)O[Si](C)(C)[C@@]1(O)[C@]23O[C@H]2C[C@H]2C4=C(CC[C@]2(C)[C@@]32O[C@H]2[C@@H]2O[C@@]21C(C)C)C(=O)OC4.
What is the InChIKey of (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 LDBRUDBYFNZWRU-KLNZJBFLSA-N. The full InChI is InChI=1S/C25H36O7Si/c1-12(2)22-18(30-22)19-24(31-19)21(5)9-8-14-15(11-28-20(14)26)16(21)10-17-23(24,29-17)25(22,27)33(6,7)32-13(3)4/h12-13,16-19,27H,8-11H2,1-7H3/t16-,17-,18-,19-,21-,22-,23-,24+,25+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8R,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 476.64 g/mol, XLogP of 2.64, 4 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,9S,11S,13S)-8-[dimethyl(propan-2-yloxy)silyl]-8-hydroxy-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 163735304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).