(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C23H34O4SSi — CID 101073804

IUPAC(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)[Si](O[C@H]1CCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C23H34O4SSi/c1-15(2)29(16(3)4,17(5)6)27-21-13-12-18-14-20(24)23(22(18)21)28(25,26)19-10-8-7-9-11-19/h7-11,14-17,21-23H,12-13H2,1-6H3/t21-,22+,23-/m0/s1
InChIKeySNHGCALQWYKRJE-ZRBLBEILSA-N
MW434.67 g/mol
LogP5.31
Rot. Bonds7

About (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 101073804) has the molecular formula C23H34O4SSi and a molecular weight of 434.67 g/mol. Its IUPAC name is (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID101073804
Molecular FormulaC23H34O4SSi
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)[Si](O[C@H]1CCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21)(C(C)C)C(C)C
InChIInChI=1S/C23H34O4SSi/c1-15(2)29(16(3)4,17(5)6)27-21-13-12-18-14-20(24)23(22(18)21)28(25,26)19-10-8-7-9-11-19/h7-11,14-17,21-23H,12-13H2,1-6H3/t21-,22+,23-/m0/s1
InChIKeySNHGCALQWYKRJE-ZRBLBEILSA-N
XLogP5.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 101073804) is (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)[Si](O[C@H]1CCC2=CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@H]21)(C(C)C)C(C)C.
What is the InChIKey of (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is SNHGCALQWYKRJE-ZRBLBEILSA-N. The full InChI is InChI=1S/C23H34O4SSi/c1-15(2)29(16(3)4,17(5)6)27-21-13-12-18-14-20(24)23(22(18)21)28(25,26)19-10-8-7-9-11-19/h7-11,14-17,21-23H,12-13H2,1-6H3/t21-,22+,23-/m0/s1.
What are the key properties of (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 434.67 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 101073804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).