(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione

C41H48O6SSi — CID 101499623

IUPAC(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione
SMILESC=CCC1=C(OC)[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@](CC=C)(C1)C(S(=O)(=O)c1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C41H48O6SSi/c1-9-20-30-28-40(27-10-2)36(48(44,45)31-21-14-11-15-22-31)34(42)39(6,7)41(37(40)43,35(30)46-8)29-47-49(38(3,4)5,32-23-16-12-17-24-32)33-25-18-13-19-26-33/h9-19,21-26,36H,1-2,20,27-29H2,3-8H3/t36?,40-,41-/m0/s1
InChIKeyFJEDPOBSCVUIFA-MJPQJCIXSA-N
MW696.98 g/mol
LogP7.01
Rot. Bonds12

About (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione

(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione (PubChem CID 101499623) has the molecular formula C41H48O6SSi and a molecular weight of 696.98 g/mol. Its IUPAC name is (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione.

Molecular Properties

Compound Name(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione
PubChem CID101499623
Molecular FormulaC41H48O6SSi
Molecular Weight696.98 g/mol
Exact Mass696.29
IUPAC Name(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione
SMILESC=CCC1=C(OC)[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@](CC=C)(C1)C(S(=O)(=O)c1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C41H48O6SSi/c1-9-20-30-28-40(27-10-2)36(48(44,45)31-21-14-11-15-22-31)34(42)39(6,7)41(37(40)43,35(30)46-8)29-47-49(38(3,4)5,32-23-16-12-17-24-32)33-25-18-13-19-26-33/h9-19,21-26,36H,1-2,20,27-29H2,3-8H3/t36?,40-,41-/m0/s1
InChIKeyFJEDPOBSCVUIFA-MJPQJCIXSA-N
XLogP7.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione with MolForge

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Related Compounds

(1S,2R,6S,10S)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 49765366
(1R,4aS,8R,8aR)-1-(benzenesulfonyl)-4a-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-phenylsulfanyl-1,3,4,7,8,8a-hexahydronaphthalen-2-one
CID 134837526
(1S,2S,6S,10R)-2-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]tricyclo[4.4.0.02,10]dec-7-en-3-one
CID 101463188
(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)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione?
The IUPAC name of (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione (CID 101499623) is (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione.
What is the SMILES notation for (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione?
The canonical SMILES for (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione is C=CCC1=C(OC)[C@@]2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@](CC=C)(C1)C(S(=O)(=O)c1ccccc1)C(=O)C2(C)C.
What is the InChIKey of (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione?
The InChIKey is FJEDPOBSCVUIFA-MJPQJCIXSA-N. The full InChI is InChI=1S/C41H48O6SSi/c1-9-20-30-28-40(27-10-2)36(48(44,45)31-21-14-11-15-22-31)34(42)39(6,7)41(37(40)43,35(30)46-8)29-47-49(38(3,4)5,32-23-16-12-17-24-32)33-25-18-13-19-26-33/h9-19,21-26,36H,1-2,20,27-29H2,3-8H3/t36?,40-,41-/m0/s1.
What are the key properties of (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione?
(1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione has a molecular weight of 696.98 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4,4-dimethyl-1,7-bis(prop-2-enyl)bicyclo[3.3.1]non-6-ene-3,9-dione is sourced from PubChem (CID 101499623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).