[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate

C31H48O4Si — CID 164675510

IUPAC[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate
SMILESC/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(C)=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O
InChIInChI=1S/C31H48O4Si/c1-12-13-24-20(2)18-25-27(30(7,8)19-31(25,9)33)26(24)28(34-21(3)32)22-14-16-23(17-15-22)35-36(10,11)29(4,5)6/h12-18,24-28,33H,19H2,1-11H3/b13-12-/t24-,25+,26-,27-,28-,31+/m0/s1
InChIKeyCURGDVIBGQZPOP-PDOAVANOSA-N
MW512.81 g/mol
LogP7.86
Rot. Bonds6

About [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate

[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate (PubChem CID 164675510) has the molecular formula C31H48O4Si and a molecular weight of 512.81 g/mol. Its IUPAC name is [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate.

Molecular Properties

Compound Name[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate
PubChem CID164675510
Molecular FormulaC31H48O4Si
Molecular Weight512.81 g/mol
Exact Mass512.33
IUPAC Name[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate
SMILESC/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(C)=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O
InChIInChI=1S/C31H48O4Si/c1-12-13-24-20(2)18-25-27(30(7,8)19-31(25,9)33)26(24)28(34-21(3)32)22-14-16-23(17-15-22)35-36(10,11)29(4,5)6/h12-18,24-28,33H,19H2,1-11H3/b13-12-/t24-,25+,26-,27-,28-,31+/m0/s1
InChIKeyCURGDVIBGQZPOP-PDOAVANOSA-N
XLogP7.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.81
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate?
The IUPAC name of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate (CID 164675510) is [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate.
What is the SMILES notation for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate?
The canonical SMILES for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate is C/C=C\[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1[C@@H](OC(C)=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(C)(C)C[C@@]2(C)O.
What is the InChIKey of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate?
The InChIKey is CURGDVIBGQZPOP-PDOAVANOSA-N. The full InChI is InChI=1S/C31H48O4Si/c1-12-13-24-20(2)18-25-27(30(7,8)19-31(25,9)33)26(24)28(34-21(3)32)22-14-16-23(17-15-22)35-36(10,11)29(4,5)6/h12-18,24-28,33H,19H2,1-11H3/b13-12-/t24-,25+,26-,27-,28-,31+/m0/s1.
What are the key properties of [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate?
[(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate has a molecular weight of 512.81 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(1R,3aR,4R,5R,7aR)-1-hydroxy-1,3,3,6-tetramethyl-5-[(Z)-prop-1-enyl]-3a,4,5,7a-tetrahydro-2H-inden-4-yl]-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl] acetate is sourced from PubChem (CID 164675510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).