(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione

C26H38O6SSi — CID 132556354

IUPAC(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione
SMILESCOC1=CC[C@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O6SSi/c1-17(2)34(18(3)4,19(5)6)32-16-26-15-22(27)24(21(25(26)28)13-14-23(26)31-7)33(29,30)20-11-9-8-10-12-20/h8-12,14,17-19,21,24H,13,15-16H2,1-7H3/t21-,24-,26-/m1/s1
InChIKeyUZNDRXJNSGCONK-YMVVMYQSSA-N
MW506.74 g/mol
LogP5.10
Rot. Bonds9

About (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione

(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione (PubChem CID 132556354) has the molecular formula C26H38O6SSi and a molecular weight of 506.74 g/mol. Its IUPAC name is (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione.

Molecular Properties

Compound Name(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione
PubChem CID132556354
Molecular FormulaC26H38O6SSi
Molecular Weight506.74 g/mol
Exact Mass506.22
IUPAC Name(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione
SMILESCOC1=CC[C@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O6SSi/c1-17(2)34(18(3)4,19(5)6)32-16-26-15-22(27)24(21(25(26)28)13-14-23(26)31-7)33(29,30)20-11-9-8-10-12-20/h8-12,14,17-19,21,24H,13,15-16H2,1-7H3/t21-,24-,26-/m1/s1
InChIKeyUZNDRXJNSGCONK-YMVVMYQSSA-N
XLogP5.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione?
The IUPAC name of (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione (CID 132556354) is (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione.
What is the SMILES notation for (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione?
The canonical SMILES for (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione is COC1=CC[C@H]2C(=O)[C@@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione?
The InChIKey is UZNDRXJNSGCONK-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H38O6SSi/c1-17(2)34(18(3)4,19(5)6)32-16-26-15-22(27)24(21(25(26)28)13-14-23(26)31-7)33(29,30)20-11-9-8-10-12-20/h8-12,14,17-19,21,24H,13,15-16H2,1-7H3/t21-,24-,26-/m1/s1.
What are the key properties of (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione?
(1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione has a molecular weight of 506.74 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione is sourced from PubChem (CID 132556354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).