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

C26H40O6SSi — CID 122386790

IUPAC(1R,5R)-4-(benzenesulfonyl)-8-methoxy-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)CC(=O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O6SSi/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/h8-12,17-19,21,23-24H,13-16H2,1-7H3/t21-,23?,24?,26+/m0/s1
InChIKeyLEIJTCIHFPCASX-ZYPYVEBZSA-N
MW508.75 g/mol
LogP4.97
Rot. Bonds9

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

(1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione (PubChem CID 122386790) has the molecular formula C26H40O6SSi and a molecular weight of 508.75 g/mol. Its IUPAC name is (1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione.

Molecular Properties

Compound Name(1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione
PubChem CID122386790
Molecular FormulaC26H40O6SSi
Molecular Weight508.75 g/mol
Exact Mass508.23
IUPAC Name(1R,5R)-4-(benzenesulfonyl)-8-methoxy-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)CC(=O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O6SSi/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/h8-12,17-19,21,23-24H,13-16H2,1-7H3/t21-,23?,24?,26+/m0/s1
InChIKeyLEIJTCIHFPCASX-ZYPYVEBZSA-N
XLogP4.97
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S)-2-(benzenesulfonyl)-2-chloro-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione
CID 122222148
(1S,5S)-2-(benzenesulfonyl)-6-methoxy-5-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]non-6-ene-3,9-dione
CID 122222149
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The IUPAC name of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione (CID 122386790) is (1R,5R)-4-(benzenesulfonyl)-8-methoxy-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-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The canonical SMILES for (1R,5R)-4-(benzenesulfonyl)-8-methoxy-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)CC(=O)C2S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
The InChIKey is LEIJTCIHFPCASX-ZYPYVEBZSA-N. The full InChI is InChI=1S/C26H40O6SSi/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/h8-12,17-19,21,23-24H,13-16H2,1-7H3/t21-,23?,24?,26+/m0/s1.
What are the key properties of (1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione?
(1R,5R)-4-(benzenesulfonyl)-8-methoxy-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione has a molecular weight of 508.75 g/mol, XLogP of 4.97, 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-1-[tri(propan-2-yl)silyloxymethyl]bicyclo[3.3.1]nonane-3,9-dione is sourced from PubChem (CID 122386790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).