(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione

C28H44O6SSi — CID 122386791

IUPAC(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione
SMILESCOC1CC[C@@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C(=O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H44O6SSi/c1-18(2)36(19(3)4,20(5)6)34-17-28-23(33-9)16-15-22(25(28)29)24(26(30)27(28,7)8)35(31,32)21-13-11-10-12-14-21/h10-14,18-20,22-24H,15-17H2,1-9H3/t22-,23?,24?,28-/m0/s1
InChIKeyJLAJJKLHXCJHBJ-WOCARWGPSA-N
MW536.81 g/mol
LogP5.61
Rot. Bonds9

About (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione

(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione (PubChem CID 122386791) has the molecular formula C28H44O6SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione.

Molecular Properties

Compound Name(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione
PubChem CID122386791
Molecular FormulaC28H44O6SSi
Molecular Weight536.81 g/mol
Exact Mass536.26
IUPAC Name(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione
SMILESCOC1CC[C@@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C(=O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H44O6SSi/c1-18(2)36(19(3)4,20(5)6)34-17-28-23(33-9)16-15-22(25(28)29)24(26(30)27(28,7)8)35(31,32)21-13-11-10-12-14-21/h10-14,18-20,22-24H,15-17H2,1-9H3/t22-,23?,24?,28-/m0/s1
InChIKeyJLAJJKLHXCJHBJ-WOCARWGPSA-N
XLogP5.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The IUPAC name of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione (CID 122386791) is (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione.
What is the SMILES notation for (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The canonical SMILES for (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione is COC1CC[C@@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C(=O)C2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The InChIKey is JLAJJKLHXCJHBJ-WOCARWGPSA-N. The full InChI is InChI=1S/C28H44O6SSi/c1-18(2)36(19(3)4,20(5)6)34-17-28-23(33-9)16-15-22(25(28)29)24(26(30)27(28,7)8)35(31,32)21-13-11-10-12-14-21/h10-14,18-20,22-24H,15-17H2,1-9H3/t22-,23?,24?,28-/m0/s1.
What are the key properties of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
(1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione has a molecular weight of 536.81 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4-(benzenesulfonyl)-8-methoxy-2,2-dimethyl-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione is sourced from PubChem (CID 122386791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).