(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one

C31H42O4SSi — CID 101073834

IUPAC(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC(C)[Si](O[C@@H]1[C@H]2C(=C(c3ccccc3)C(=O)[C@@H]2S(=O)(=O)c2ccccc2)CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H42O4SSi/c1-20(2)37(21(3)4,22(5)6)35-30-27-25(19-31(30,7)8)26(23-15-11-9-12-16-23)28(32)29(27)36(33,34)24-17-13-10-14-18-24/h9-18,20-22,27,29-30H,19H2,1-8H3/t27-,29+,30+/m0/s1
InChIKeyHUVNDSVMDFMMTL-GNSPLJBXSA-N
MW538.83 g/mol
LogP7.47
Rot. Bonds8

About (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one

(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 101073834) has the molecular formula C31H42O4SSi and a molecular weight of 538.83 g/mol. Its IUPAC name is (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID101073834
Molecular FormulaC31H42O4SSi
Molecular Weight538.83 g/mol
Exact Mass538.26
IUPAC Name(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one
SMILESCC(C)[Si](O[C@@H]1[C@H]2C(=C(c3ccccc3)C(=O)[C@@H]2S(=O)(=O)c2ccccc2)CC1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H42O4SSi/c1-20(2)37(21(3)4,22(5)6)35-30-27-25(19-31(30,7)8)26(23-15-11-9-12-16-23)28(32)29(27)36(33,34)24-17-13-10-14-18-24/h9-18,20-22,27,29-30H,19H2,1-8H3/t27-,29+,30+/m0/s1
InChIKeyHUVNDSVMDFMMTL-GNSPLJBXSA-N
XLogP7.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one with MolForge

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Related Compounds

(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
6-[Tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyl-1-phenylheptan-3-one
CID 10254334
(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 10323727
(4S,4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4,7,7,10a-tetramethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 10529464
(4R,4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 10602353
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11027425
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11038342
4-(benzenesulfonyl)-4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
CID 21604586
4-(benzenesulfonyl)-4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 21604590
(1R,6S,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 101073804
(1R,6R,6aR)-1-(benzenesulfonyl)-6-tri(propan-2-yl)silyloxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 101073805

Frequently Asked Questions

What is the IUPAC name of (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one (CID 101073834) is (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one is CC(C)[Si](O[C@@H]1[C@H]2C(=C(c3ccccc3)C(=O)[C@@H]2S(=O)(=O)c2ccccc2)CC1(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is HUVNDSVMDFMMTL-GNSPLJBXSA-N. The full InChI is InChI=1S/C31H42O4SSi/c1-20(2)37(21(3)4,22(5)6)35-30-27-25(19-31(30,7)8)26(23-15-11-9-12-16-23)28(32)29(27)36(33,34)24-17-13-10-14-18-24/h9-18,20-22,27,29-30H,19H2,1-8H3/t27-,29+,30+/m0/s1.
What are the key properties of (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one?
(1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 538.83 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,6aR)-1-(benzenesulfonyl)-5,5-dimethyl-3-phenyl-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 101073834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).