(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one

C36H70O5Si3 — CID 117070426

IUPAC(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one
SMILESCC1(C)C2CC=C(O[Si](C)(C)C(C)(C)C)C1C[C@@H]1[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C36H70O5Si3/c1-31(2,3)42(13,14)39-27-20-19-25-23-29(37)35(12)22-21-30(40-43(15,16)32(4,5)6)36(38,41-44(17,18)33(7,8)9)28(35)24-26(27)34(25,10)11/h20,25-26,28,30,38H,19,21-24H2,1-18H3/t25?,26?,28-,30-,35+,36-/m0/s1
InChIKeyBNLUXUFQRMQGTB-VBGOBCAJSA-N
MW667.21 g/mol
LogP10.43
Rot. Bonds6

About (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one

(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one (PubChem CID 117070426) has the molecular formula C36H70O5Si3 and a molecular weight of 667.21 g/mol. Its IUPAC name is (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one.

Molecular Properties

Compound Name(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one
PubChem CID117070426
Molecular FormulaC36H70O5Si3
Molecular Weight667.21 g/mol
Exact Mass666.45
IUPAC Name(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one
SMILESCC1(C)C2CC=C(O[Si](C)(C)C(C)(C)C)C1C[C@@H]1[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C36H70O5Si3/c1-31(2,3)42(13,14)39-27-20-19-25-23-29(37)35(12)22-21-30(40-43(15,16)32(4,5)6)36(38,41-44(17,18)33(7,8)9)28(35)24-26(27)34(25,10)11/h20,25-26,28,30,38H,19,21-24H2,1-18H3/t25?,26?,28-,30-,35+,36-/m0/s1
InChIKeyBNLUXUFQRMQGTB-VBGOBCAJSA-N
XLogP10.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The IUPAC name of (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one (CID 117070426) is (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one.
What is the SMILES notation for (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The canonical SMILES for (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one is CC1(C)C2CC=C(O[Si](C)(C)C(C)(C)C)C1C[C@@H]1[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one?
The InChIKey is BNLUXUFQRMQGTB-VBGOBCAJSA-N. The full InChI is InChI=1S/C36H70O5Si3/c1-31(2,3)42(13,14)39-27-20-19-25-23-29(37)35(12)22-21-30(40-43(15,16)32(4,5)6)36(38,41-44(17,18)33(7,8)9)28(35)24-26(27)34(25,10)11/h20,25-26,28,30,38H,19,21-24H2,1-18H3/t25?,26?,28-,30-,35+,36-/m0/s1.
What are the key properties of (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one?
(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one has a molecular weight of 667.21 g/mol, XLogP of 10.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one is sourced from PubChem (CID 117070426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).