(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

C26H37ClO6SSi — CID 122222148

IUPAC(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
SMILESCOC1=CC[C@H]2C(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@]2(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37ClO6SSi/c1-17(2)35(18(3)4,19(5)6)33-16-25-15-22(28)26(27,21(24(25)29)13-14-23(25)32-7)34(30,31)20-11-9-8-10-12-20/h8-12,14,17-19,21H,13,15-16H2,1-7H3/t21-,25-,26-/m0/s1
InChIKeySWGTYCDPXYCPMX-MZBJOSPHSA-N
MW541.18 g/mol
LogP5.67
Rot. Bonds9

About (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

(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 (PubChem CID 122222148) has the molecular formula C26H37ClO6SSi and a molecular weight of 541.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122222148
Molecular FormulaC26H37ClO6SSi
Molecular Weight541.18 g/mol
Exact Mass540.18
IUPAC Name(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
SMILESCOC1=CC[C@H]2C(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@]2(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37ClO6SSi/c1-17(2)35(18(3)4,19(5)6)33-16-25-15-22(28)26(27,21(24(25)29)13-14-23(25)32-7)34(30,31)20-11-9-8-10-12-20/h8-12,14,17-19,21H,13,15-16H2,1-7H3/t21-,25-,26-/m0/s1
InChIKeySWGTYCDPXYCPMX-MZBJOSPHSA-N
XLogP5.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC[C@H]2C(=O)[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)CC(=O)[C@@]2(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is SWGTYCDPXYCPMX-MZBJOSPHSA-N. The full InChI is InChI=1S/C26H37ClO6SSi/c1-17(2)35(18(3)4,19(5)6)33-16-25-15-22(28)26(27,21(24(25)29)13-14-23(25)32-7)34(30,31)20-11-9-8-10-12-20/h8-12,14,17-19,21H,13,15-16H2,1-7H3/t21-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.18 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122222148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).